tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate

C23H27ClN2O3 — CID 167772312

IUPACtert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate
SMILESCOc1ccc(-c2cn(C(=O)OC(C)(C)C)c3cccc(Cl)c23)cc1CN(C)C
InChIInChI=1S/C23H27ClN2O3/c1-23(2,3)29-22(27)26-14-17(21-18(24)8-7-9-19(21)26)15-10-11-20(28-6)16(12-15)13-25(4)5/h7-12,14H,13H2,1-6H3
InChIKeyIHSSLHVHFRFHJL-UHFFFAOYSA-N
MW414.93 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate

tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate (PubChem CID 167772312) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate
PubChem CID167772312
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Nametert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate
SMILESCOc1ccc(-c2cn(C(=O)OC(C)(C)C)c3cccc(Cl)c23)cc1CN(C)C
InChIInChI=1S/C23H27ClN2O3/c1-23(2,3)29-22(27)26-14-17(21-18(24)8-7-9-19(21)26)15-10-11-20(28-6)16(12-15)13-25(4)5/h7-12,14H,13H2,1-6H3
InChIKeyIHSSLHVHFRFHJL-UHFFFAOYSA-N
XLogP5.82
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-chlorophenyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 54565431
tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate
CID 53275176
tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate
CID 46785701
tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate
CID 46784525
tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
CID 150385498
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
CID 166106956
tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate
CID 155410842
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate
CID 53275141
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate (CID 167772312) is tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate is COc1ccc(-c2cn(C(=O)OC(C)(C)C)c3cccc(Cl)c23)cc1CN(C)C.
What is the InChIKey of tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate?
The InChIKey is IHSSLHVHFRFHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-23(2,3)29-22(27)26-14-17(21-18(24)8-7-9-19(21)26)15-10-11-20(28-6)16(12-15)13-25(4)5/h7-12,14H,13H2,1-6H3.
What are the key properties of tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate?
tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate has a molecular weight of 414.93 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate is sourced from PubChem (CID 167772312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).