(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C22H20ClN5O3 — CID 130301808

IUPAC(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C22H20ClN5O3/c23-13-4-3-5-14(10-13)25-20(29)19-9-12-8-18(12)28(19)22(31)26-16-11-27(21(24)30)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,24,30)(H,25,29)(H,26,31)/t12-,18-,19+/m1/s1
InChIKeyAIORQXWESUEOLO-DPMMWBKBSA-N
MW437.89 g/mol
LogP3.85
Rot. Bonds3

About (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 130301808) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID130301808
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C22H20ClN5O3/c23-13-4-3-5-14(10-13)25-20(29)19-9-12-8-18(12)28(19)22(31)26-16-11-27(21(24)30)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,24,30)(H,25,29)(H,26,31)/t12-,18-,19+/m1/s1
InChIKeyAIORQXWESUEOLO-DPMMWBKBSA-N
XLogP3.85
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 130301808) is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is AIORQXWESUEOLO-DPMMWBKBSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c23-13-4-3-5-14(10-13)25-20(29)19-9-12-8-18(12)28(19)22(31)26-16-11-27(21(24)30)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,24,30)(H,25,29)(H,26,31)/t12-,18-,19+/m1/s1.
What are the key properties of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 437.89 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 130301808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).