N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide

C20H22N2O2 — CID 7085029

IUPACN-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)N[C@@H]2CCCC[C@@H]32)cc1
InChIInChI=1S/C20H22N2O2/c1-24-15-9-6-13(7-10-15)20(23)21-14-8-11-17-16-4-2-3-5-18(16)22-19(17)12-14/h6-12,16,18,22H,2-5H2,1H3,(H,21,23)/t16-,18+/m0/s1
InChIKeyLBDJUXTWZRBICZ-FUHWJXTLSA-N
MW322.41 g/mol
LogP4.40
Rot. Bonds3

About N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide

N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide (PubChem CID 7085029) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide
PubChem CID7085029
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)N[C@@H]2CCCC[C@@H]32)cc1
InChIInChI=1S/C20H22N2O2/c1-24-15-9-6-13(7-10-15)20(23)21-14-8-11-17-16-4-2-3-5-18(16)22-19(17)12-14/h6-12,16,18,22H,2-5H2,1H3,(H,21,23)/t16-,18+/m0/s1
InChIKeyLBDJUXTWZRBICZ-FUHWJXTLSA-N
XLogP4.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide (CID 7085029) is N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)N[C@@H]2CCCC[C@@H]32)cc1.
What is the InChIKey of N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide?
The InChIKey is LBDJUXTWZRBICZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-15-9-6-13(7-10-15)20(23)21-14-8-11-17-16-4-2-3-5-18(16)22-19(17)12-14/h6-12,16,18,22H,2-5H2,1H3,(H,21,23)/t16-,18+/m0/s1.
What are the key properties of N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide?
N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide has a molecular weight of 322.41 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 7085029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).