N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide

C21H20N6O2 — CID 91820905

IUPACN-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C21H20N6O2/c1-29-15-8-9-18-17(11-15)16-6-3-7-19(20(16)23-18)24-21(28)13-4-2-5-14(10-13)27-12-22-25-26-27/h2,4-5,8-12,19,23H,3,6-7H2,1H3,(H,24,28)
InChIKeyBBKPAIWNCHEKGT-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.96
Rot. Bonds4

About N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide

N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide (PubChem CID 91820905) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide
PubChem CID91820905
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C21H20N6O2/c1-29-15-8-9-18-17(11-15)16-6-3-7-19(20(16)23-18)24-21(28)13-4-2-5-14(10-13)27-12-22-25-26-27/h2,4-5,8-12,19,23H,3,6-7H2,1H3,(H,24,28)
InChIKeyBBKPAIWNCHEKGT-UHFFFAOYSA-N
XLogP2.96
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide?
The IUPAC name of N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide (CID 91820905) is N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide is COc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)c1cccc(-n2cnnn2)c1.
What is the InChIKey of N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide?
The InChIKey is BBKPAIWNCHEKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-29-15-8-9-18-17(11-15)16-6-3-7-19(20(16)23-18)24-21(28)13-4-2-5-14(10-13)27-12-22-25-26-27/h2,4-5,8-12,19,23H,3,6-7H2,1H3,(H,24,28).
What are the key properties of N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide?
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide has a molecular weight of 388.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 91820905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).