N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide

C29H29N3O4 — CID 59475148

IUPACN-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCO2)[C@H](CCNC(=O)c1cc2ccccc2n1C)Cc1ccccc1
InChIInChI=1S/C29H29N3O4/c1-31(29(34)22-12-13-26-27(18-22)36-19-35-26)23(16-20-8-4-3-5-9-20)14-15-30-28(33)25-17-21-10-6-7-11-24(21)32(25)2/h3-13,17-18,23H,14-16,19H2,1-2H3,(H,30,33)/t23-/m1/s1
InChIKeyDTTOXPKJXLTUPV-HSZRJFAPSA-N
MW483.57 g/mol
LogP4.41
Rot. Bonds8

About N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide

N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide (PubChem CID 59475148) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide
PubChem CID59475148
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCO2)[C@H](CCNC(=O)c1cc2ccccc2n1C)Cc1ccccc1
InChIInChI=1S/C29H29N3O4/c1-31(29(34)22-12-13-26-27(18-22)36-19-35-26)23(16-20-8-4-3-5-9-20)14-15-30-28(33)25-17-21-10-6-7-11-24(21)32(25)2/h3-13,17-18,23H,14-16,19H2,1-2H3,(H,30,33)/t23-/m1/s1
InChIKeyDTTOXPKJXLTUPV-HSZRJFAPSA-N
XLogP4.41
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
CID 46864581
N,1-dimethyl-N-[1-phenyl-4-(pyridine-2-carbonylamino)butan-2-yl]indole-5-carboxamide
CID 46864663
N-[3-[(4-methoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylbenzimidazole-2-carboxamide
CID 46864706
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-methylindole-2-carboxamide
CID 29130862
N-[3-(dimethylamino)propyl]-1-methylindole-2-carboxamide
CID 110468895
N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
CID 67246740
N,2-dimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-6-propan-2-ylpyridine-4-carboxamide
CID 67261886
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
2-ethoxy-N,6-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-4-carboxamide
CID 67246696
N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 59475141
N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
CID 67247486

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide (CID 59475148) is N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide is CN(C(=O)c1ccc2c(c1)OCO2)[C@H](CCNC(=O)c1cc2ccccc2n1C)Cc1ccccc1.
What is the InChIKey of N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide?
The InChIKey is DTTOXPKJXLTUPV-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-31(29(34)22-12-13-26-27(18-22)36-19-35-26)23(16-20-8-4-3-5-9-20)14-15-30-28(33)25-17-21-10-6-7-11-24(21)32(25)2/h3-13,17-18,23H,14-16,19H2,1-2H3,(H,30,33)/t23-/m1/s1.
What are the key properties of N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide?
N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 59475148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).