3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide

C24H30N4O4 — CID 159931894

IUPAC3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
SMILESCO[C@H]1CCC[C@@H](CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C24H30N4O4/c1-32-16-6-4-5-14(9-16)10-22(29)21-12-15-11-20(15)28(21)24(31)26-18-13-27(23(25)30)19-8-3-2-7-17(18)19/h2-3,7-8,13-16,20-21H,4-6,9-12H2,1H3,(H2,25,30)(H,26,31)/t14-,15-,16+,20-,21+/m1/s1
InChIKeyNZTBXMSEMCTGJH-HRSRVJDHSA-N
MW438.53 g/mol
LogP3.73
Rot. Bonds5

About 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide

3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide (PubChem CID 159931894) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

Compound Name3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
PubChem CID159931894
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
SMILESCO[C@H]1CCC[C@@H](CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C24H30N4O4/c1-32-16-6-4-5-14(9-16)10-22(29)21-12-15-11-20(15)28(21)24(31)26-18-13-27(23(25)30)19-8-3-2-7-17(18)19/h2-3,7-8,13-16,20-21H,4-6,9-12H2,1H3,(H2,25,30)(H,26,31)/t14-,15-,16+,20-,21+/m1/s1
InChIKeyNZTBXMSEMCTGJH-HRSRVJDHSA-N
XLogP3.73
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide with MolForge

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Related Compounds

(S)-N2-benzhydryl-N1-(1-methyl-1H-indol-3-yl)pyrrolidine-1,2-dicarboxamide
CID 122164804
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[[1-(pyrrolidin-1-ylmethyl)indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 56668203
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 130301786
(3S,6S,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-indol-1-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 168293660
methyl (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 68284361
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-propan-2-ylphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009388
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009455
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009523
(1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71042519
(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71042520
(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71042585
(2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide
CID 71042592

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?
The IUPAC name of 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide (CID 159931894) is 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide.
What is the SMILES notation for 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?
The canonical SMILES for 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide is CO[C@H]1CCC[C@@H](CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)C1.
What is the InChIKey of 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?
The InChIKey is NZTBXMSEMCTGJH-HRSRVJDHSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-32-16-6-4-5-14(9-16)10-22(29)21-12-15-11-20(15)28(21)24(31)26-18-13-27(23(25)30)19-8-3-2-7-17(18)19/h2-3,7-8,13-16,20-21H,4-6,9-12H2,1H3,(H2,25,30)(H,26,31)/t14-,15-,16+,20-,21+/m1/s1.
What are the key properties of 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?
3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 159931894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).