N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide

C20H17ClN6O — CID 97496892

IUPACN-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide
SMILESO=C(N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21)c1ccccc1-n1cnnn1
InChIInChI=1S/C20H17ClN6O/c21-12-8-9-16-15(10-12)13-5-3-6-17(19(13)23-16)24-20(28)14-4-1-2-7-18(14)27-11-22-25-26-27/h1-2,4,7-11,17,23H,3,5-6H2,(H,24,28)/t17-/m0/s1
InChIKeyXBHSDZBSOIRFHV-KRWDZBQOSA-N
MW392.85 g/mol
LogP3.60
Rot. Bonds3

About N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide

N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide (PubChem CID 97496892) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide
PubChem CID97496892
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC NameN-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide
SMILESO=C(N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21)c1ccccc1-n1cnnn1
InChIInChI=1S/C20H17ClN6O/c21-12-8-9-16-15(10-12)13-5-3-6-17(19(13)23-16)24-20(28)14-4-1-2-7-18(14)27-11-22-25-26-27/h1-2,4,7-11,17,23H,3,5-6H2,(H,24,28)/t17-/m0/s1
InChIKeyXBHSDZBSOIRFHV-KRWDZBQOSA-N
XLogP3.60
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-(tetrazol-1-yl)benzamide
CID 75490473
N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
CID 97489596
N-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyridine-4-carboxamide
CID 97425894
N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 71827376
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(tetrazol-1-yl)benzamide
CID 4879166
N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 97497044
N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 97497045
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide
CID 91820905
N-[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]benzamide
CID 11474133
N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-methylbutanamide
CID 97424397
N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(tetrazol-1-yl)butanamide
CID 125431910
N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)-1H-indole-4-carboxamide
CID 110207920

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide (CID 97496892) is N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide is O=C(N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21)c1ccccc1-n1cnnn1.
What is the InChIKey of N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide?
The InChIKey is XBHSDZBSOIRFHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17ClN6O/c21-12-8-9-16-15(10-12)13-5-3-6-17(19(13)23-16)24-20(28)14-4-1-2-7-18(14)27-11-22-25-26-27/h1-2,4,7-11,17,23H,3,5-6H2,(H,24,28)/t17-/m0/s1.
What are the key properties of N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide?
N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide has a molecular weight of 392.85 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 97496892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).