9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide

C27H26N2O — CID 44579073

IUPAC9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide
SMILESCCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2ccc(C(N)=O)cc2CC4)cc1
InChIInChI=1S/C27H26N2O/c1-2-3-4-17-5-7-18(8-6-17)19-9-13-23-24-14-10-20-15-21(27(28)30)11-12-22(20)26(24)29-25(23)16-19/h5-9,11-13,15-16,29H,2-4,10,14H2,1H3,(H2,28,30)
InChIKeyOBBPIWXGASAMQC-UHFFFAOYSA-N
MW394.52 g/mol
LogP6.04
Rot. Bonds5

About 9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide

9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide (PubChem CID 44579073) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is 9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

Compound Name9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide
PubChem CID44579073
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide
SMILESCCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2ccc(C(N)=O)cc2CC4)cc1
InChIInChI=1S/C27H26N2O/c1-2-3-4-17-5-7-18(8-6-17)19-9-13-23-24-14-10-20-15-21(27(28)30)11-12-22(20)26(24)29-25(23)16-19/h5-9,11-13,15-16,29H,2-4,10,14H2,1H3,(H2,28,30)
InChIKeyOBBPIWXGASAMQC-UHFFFAOYSA-N
XLogP6.04
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide?
The IUPAC name of 9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide (CID 44579073) is 9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide.
What is the SMILES notation for 9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide?
The canonical SMILES for 9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide is CCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2ccc(C(N)=O)cc2CC4)cc1.
What is the InChIKey of 9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide?
The InChIKey is OBBPIWXGASAMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/c1-2-3-4-17-5-7-18(8-6-17)19-9-13-23-24-14-10-20-15-21(27(28)30)11-12-22(20)26(24)29-25(23)16-19/h5-9,11-13,15-16,29H,2-4,10,14H2,1H3,(H2,28,30).
What are the key properties of 9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide?
9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-butylphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 44579073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).