4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C32H28FN5O3 — CID 122191638

IUPAC4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(F)cc5)c4)c23)CC1
InChIInChI=1S/C32H28FN5O3/c1-37-13-15-38(16-14-37)32(41)21-7-10-25-27(18-21)36-29-26(30(34)39)12-11-24(28(25)29)20-3-2-4-23(17-20)35-31(40)19-5-8-22(33)9-6-19/h2-12,17-18,36H,13-16H2,1H3,(H2,34,39)(H,35,40)
InChIKeyRBAHQHAFZWLDGS-UHFFFAOYSA-N
MW549.61 g/mol
LogP4.87
Rot. Bonds5

About 4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 122191638) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
PubChem CID122191638
Molecular FormulaC32H28FN5O3
Molecular Weight549.61 g/mol
Exact Mass549.22
IUPAC Name4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(F)cc5)c4)c23)CC1
InChIInChI=1S/C32H28FN5O3/c1-37-13-15-38(16-14-37)32(41)21-7-10-25-27(18-21)36-29-26(30(34)39)12-11-24(28(25)29)20-3-2-4-23(17-20)35-31(40)19-5-8-22(33)9-6-19/h2-12,17-18,36H,13-16H2,1H3,(H2,34,39)(H,35,40)
InChIKeyRBAHQHAFZWLDGS-UHFFFAOYSA-N
XLogP4.87
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 122191638) is 4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(F)cc5)c4)c23)CC1.
What is the InChIKey of 4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The InChIKey is RBAHQHAFZWLDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O3/c1-37-13-15-38(16-14-37)32(41)21-7-10-25-27(18-21)36-29-26(30(34)39)12-11-24(28(25)29)20-3-2-4-23(17-20)35-31(40)19-5-8-22(33)9-6-19/h2-12,17-18,36H,13-16H2,1H3,(H2,34,39)(H,35,40).
What are the key properties of 4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 122191638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).