2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole

C107H135N8O2+ — CID 158364823

IUPAC2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole
SMILESCC(C)c1ccc2c(c1)[N+](C)=CC2.CC(C)c1ccc2c(ccn2C)c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1OC(C)(C)C2.CC(C)c1cccc2c1ccn2C.CCn1ccc2c(C(C)C)cccc21.Cc1cc2[nH]cc(C)c2cc1C(C)C
InChIInChI=1S/2C13H17N.C13H18O.C12H15N.C12H16N.C12H15N.C11H13N.C11H12O.C10H12N2/c1-8(2)11-6-12-10(4)7-14-13(12)5-9(11)3;1-4-14-9-8-12-11(10(2)3)6-5-7-13(12)14;1-9(2)11-7-5-6-10-8-13(3,4)14-12(10)11;1-9(2)10-4-5-12-11(8-10)6-7-13(12)3;1-9(2)11-5-4-10-6-7-13(3)12(10)8-11;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h5-8,14H,1-4H3;5-10H,4H2,1-3H3;5-7,9H,8H2,1-4H3;4-9H,1-3H3;4-5,7-9H,6H2,1-3H3;4-9H,1-3H3;3-8,12H,1-2H3;3-8H,1-2H3;3-7H,1-2H3,(H,11,12)/q;;;;+1;;;;
InChIKeyOAZGMVZCWDGGOU-UHFFFAOYSA-N
MW1565.31 g/mol
LogP30.06
Rot. Bonds10

About 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole

2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole (PubChem CID 158364823) has the molecular formula C107H135N8O2+ and a molecular weight of 1565.31 g/mol. Its IUPAC name is 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole.

Molecular Properties

Compound Name2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole
PubChem CID158364823
Molecular FormulaC107H135N8O2+
Molecular Weight1565.31 g/mol
Exact Mass1564.07
IUPAC Name2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole
SMILESCC(C)c1ccc2c(c1)[N+](C)=CC2.CC(C)c1ccc2c(ccn2C)c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1OC(C)(C)C2.CC(C)c1cccc2c1ccn2C.CCn1ccc2c(C(C)C)cccc21.Cc1cc2[nH]cc(C)c2cc1C(C)C
InChIInChI=1S/2C13H17N.C13H18O.C12H15N.C12H16N.C12H15N.C11H13N.C11H12O.C10H12N2/c1-8(2)11-6-12-10(4)7-14-13(12)5-9(11)3;1-4-14-9-8-12-11(10(2)3)6-5-7-13(12)14;1-9(2)11-7-5-6-10-8-13(3,4)14-12(10)11;1-9(2)10-4-5-12-11(8-10)6-7-13(12)3;1-9(2)11-5-4-10-6-7-13(3)12(10)8-11;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h5-8,14H,1-4H3;5-10H,4H2,1-3H3;5-7,9H,8H2,1-4H3;4-9H,1-3H3;4-5,7-9H,6H2,1-3H3;4-9H,1-3H3;3-8,12H,1-2H3;3-8H,1-2H3;3-7H,1-2H3,(H,11,12)/q;;;;+1;;;;
InChIKeyOAZGMVZCWDGGOU-UHFFFAOYSA-N
XLogP30.06
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001565.31
LogP ≤ 530.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole with MolForge

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Related Compounds

Velpatasvir
CID 67683363
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739
methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682380
methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682413
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682880
2-Desmethyl-3-methylvelpatasvir
CID 86688348
methyl {(2S)-1-[(2S,5 S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 86688381
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
CID 6483303
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
CID 6483305
Benzamide, N-(3-amino-3-oxopropyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoroacetyl)-1H-indol-6-yl]-
CID 6483306
methyl N-[2-[2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 77335690
methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53339877

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole?
The IUPAC name of 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole (CID 158364823) is 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole.
What is the SMILES notation for 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole?
The canonical SMILES for 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole is CC(C)c1ccc2c(c1)[N+](C)=CC2.CC(C)c1ccc2c(ccn2C)c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1OC(C)(C)C2.CC(C)c1cccc2c1ccn2C.CCn1ccc2c(C(C)C)cccc21.Cc1cc2[nH]cc(C)c2cc1C(C)C.
What is the InChIKey of 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole?
The InChIKey is OAZGMVZCWDGGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17N.C13H18O.C12H15N.C12H16N.C12H15N.C11H13N.C11H12O.C10H12N2/c1-8(2)11-6-12-10(4)7-14-13(12)5-9(11)3;1-4-14-9-8-12-11(10(2)3)6-5-7-13(12)14;1-9(2)11-7-5-6-10-8-13(3,4)14-12(10)11;1-9(2)10-4-5-12-11(8-10)6-7-13(12)3;1-9(2)11-5-4-10-6-7-13(3)12(10)8-11;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h5-8,14H,1-4H3;5-10H,4H2,1-3H3;5-7,9H,8H2,1-4H3;4-9H,1-3H3;4-5,7-9H,6H2,1-3H3;4-9H,1-3H3;3-8,12H,1-2H3;3-8H,1-2H3;3-7H,1-2H3,(H,11,12)/q;;;;+1;;;;.
What are the key properties of 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole?
2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole has a molecular weight of 1565.31 g/mol, XLogP of 30.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-propan-2-yl-3H-1-benzofuran;3,6-dimethyl-5-propan-2-yl-1H-indole;1-ethyl-4-propan-2-ylindole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-yl-3H-indol-1-ium;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indole is sourced from PubChem (CID 158364823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).