5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide

C17H20ClN3O2 — CID 91769182

IUPAC5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H20ClN3O2/c1-21(2)15-14(11-5-6-23-16(11)15)20-17(22)13-8-9-7-10(18)3-4-12(9)19-13/h3-4,7-8,11,14-16,19H,5-6H2,1-2H3,(H,20,22)/t11-,14+,15-,16-/m1/s1
InChIKeyHCBJZZDIQDXGNZ-MSQAHXEGSA-N
MW333.82 g/mol
LogP2.27
Rot. Bonds3

About 5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide

5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide (PubChem CID 91769182) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide
PubChem CID91769182
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H20ClN3O2/c1-21(2)15-14(11-5-6-23-16(11)15)20-17(22)13-8-9-7-10(18)3-4-12(9)19-13/h3-4,7-8,11,14-16,19H,5-6H2,1-2H3,(H,20,22)/t11-,14+,15-,16-/m1/s1
InChIKeyHCBJZZDIQDXGNZ-MSQAHXEGSA-N
XLogP2.27
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 91790731
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
5-chloro-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1H-indole-2-carboxamide
CID 154568197
(1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
CID 59700556
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 91791790
N-[(1R,2R)-2-aminocyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442871
5-chloro-N'-(oxane-4-carbonyl)-1H-indole-2-carbohydrazide
CID 11255709
N-[(1R,2S)-2-amino-4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]-5-chloro-1H-indole-2-carboxamide;hydrochloride
CID 70662076
N-[(1R,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-1H-indole-2-carboxamide
CID 18442852
[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid
CID 67056443
[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid
CID 67056497
N-[(4S)-1-acetyl-3-hydroxypiperidin-4-yl]-5-chloro-1H-indole-2-carboxamide
CID 163527865

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide (CID 91769182) is 5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide is CN(C)[C@@H]1[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H]2CCO[C@H]21.
What is the InChIKey of 5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide?
The InChIKey is HCBJZZDIQDXGNZ-MSQAHXEGSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-21(2)15-14(11-5-6-23-16(11)15)20-17(22)13-8-9-7-10(18)3-4-12(9)19-13/h3-4,7-8,11,14-16,19H,5-6H2,1-2H3,(H,20,22)/t11-,14+,15-,16-/m1/s1.
What are the key properties of 5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide has a molecular weight of 333.82 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 91769182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).