(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C23H22ClN5O3 — CID 71042575

IUPAC(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C23H22ClN5O3/c24-15-5-3-4-13(8-15)11-26-21(30)20-10-14-9-19(14)29(20)23(32)27-17-12-28(22(25)31)18-7-2-1-6-16(17)18/h1-8,12,14,19-20H,9-11H2,(H2,25,31)(H,26,30)(H,27,32)/t14?,19?,20-/m0/s1
InChIKeyMRKUBYRIWHHSTG-DZJIEVIWSA-N
MW451.91 g/mol
LogP3.53
Rot. Bonds4

About (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71042575) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71042575
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C23H22ClN5O3/c24-15-5-3-4-13(8-15)11-26-21(30)20-10-14-9-19(14)29(20)23(32)27-17-12-28(22(25)31)18-7-2-1-6-16(17)18/h1-8,12,14,19-20H,9-11H2,(H2,25,31)(H,26,30)(H,27,32)/t14?,19?,20-/m0/s1
InChIKeyMRKUBYRIWHHSTG-DZJIEVIWSA-N
XLogP3.53
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S,5R)-3-N-benzyl-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796730
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796725
2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetic acid
CID 89184186
(1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009561
3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
CID 159817892
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
[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate
CID 130301608
3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide
CID 123401627
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322399
4-N-[(3-chlorophenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 7478442
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide
CID 71042230
(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
CID 71042441

Frequently Asked Questions

What is the IUPAC name of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71042575) is (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is MRKUBYRIWHHSTG-DZJIEVIWSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c24-15-5-3-4-13(8-15)11-26-21(30)20-10-14-9-19(14)29(20)23(32)27-17-12-28(22(25)31)18-7-2-1-6-16(17)18/h1-8,12,14,19-20H,9-11H2,(H2,25,31)(H,26,30)(H,27,32)/t14?,19?,20-/m0/s1.
What are the key properties of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 451.91 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71042575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).