ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one

C32H38N4O3 — CID 143833711

IUPACethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
SMILESCC.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(C(=O)CN1CCCC1)CC2
InChIInChI=1S/C30H32N4O3.C2H6/c1-31-27-12-15-33(30(36)20-32-13-5-6-14-32)19-26(27)25-10-9-23(17-28(25)31)34-16-11-24(18-29(34)35)37-21-22-7-3-2-4-8-22;1-2/h2-4,7-11,16-18H,5-6,12-15,19-21H2,1H3;1-2H3
InChIKeySZPCXZPQLKJKDH-UHFFFAOYSA-N
MW526.68 g/mol
LogP4.91
Rot. Bonds6

About ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one

ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one (PubChem CID 143833711) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Nameethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
PubChem CID143833711
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Nameethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
SMILESCC.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(C(=O)CN1CCCC1)CC2
InChIInChI=1S/C30H32N4O3.C2H6/c1-31-27-12-15-33(30(36)20-32-13-5-6-14-32)19-26(27)25-10-9-23(17-28(25)31)34-16-11-24(18-29(34)35)37-21-22-7-3-2-4-8-22;1-2/h2-4,7-11,16-18H,5-6,12-15,19-21H2,1H3;1-2H3
InChIKeySZPCXZPQLKJKDH-UHFFFAOYSA-N
XLogP4.91
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(3-Methyl-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraen-6-yl)-4-phenylmethoxypyridin-2-one
CID 49836016
4-(Benzyloxy)-1-(10-methyl-1,2,3,4,5,10-hexahydroazepino[3,4-b]indol-8-yl)pyridin-2(1H)-one
CID 49869488
1-(2-Acetyl-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(benzyloxy)pyridin-2(1H)-one
CID 44194482
4-(benzyloxy)-1-(2-(2-hydroxyethyl)-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194749
4-(benzyloxy)-1-(2,5-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194849
1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-(trifluoromethyl)benzyloxy)pyridin-2(1H)-one
CID 44194853
4-(4-chlorobenzyloxy)-1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194954
4-(Benzyloxy)-1-(9-methyl-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indol-7-yl)pyridin-2(1h)-one
CID 50908737
4-(4-Methoxyphenyl)-1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 50908738
4-(4-methoxyphenyl)-1-(9-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2(1H)-one
CID 52941152
4-(4-chlorobenzyloxy)-1-(2,9-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2(1H)-one
CID 52941539
4-(benzyloxy)-1-(2,9-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2(1H)-one
CID 52941699

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?
The IUPAC name of ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one (CID 143833711) is ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?
The canonical SMILES for ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one is CC.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(C(=O)CN1CCCC1)CC2.
What is the InChIKey of ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?
The InChIKey is SZPCXZPQLKJKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3.C2H6/c1-31-27-12-15-33(30(36)20-32-13-5-6-14-32)19-26(27)25-10-9-23(17-28(25)31)34-16-11-24(18-29(34)35)37-21-22-7-3-2-4-8-22;1-2/h2-4,7-11,16-18H,5-6,12-15,19-21H2,1H3;1-2H3.
What are the key properties of ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?
ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one has a molecular weight of 526.68 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 143833711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).