4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C33H30FN5O3 — CID 122191634

IUPAC4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIInChI=1S/C33H30FN5O3/c1-19-23(4-3-5-27(19)37-32(41)20-6-9-22(34)10-7-20)24-12-13-26(31(35)40)30-29(24)25-11-8-21(18-28(25)36-30)33(42)39-16-14-38(2)15-17-39/h3-13,18,36H,14-17H2,1-2H3,(H2,35,40)(H,37,41)
InChIKeyLAXLQPYVKNTKOK-UHFFFAOYSA-N
MW563.63 g/mol
LogP5.17
Rot. Bonds5

About 4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 122191634) has the molecular formula C33H30FN5O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is 4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
PubChem CID122191634
Molecular FormulaC33H30FN5O3
Molecular Weight563.63 g/mol
Exact Mass563.23
IUPAC Name4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIInChI=1S/C33H30FN5O3/c1-19-23(4-3-5-27(19)37-32(41)20-6-9-22(34)10-7-20)24-12-13-26(31(35)40)30-29(24)25-11-8-21(18-28(25)36-30)33(42)39-16-14-38(2)15-17-39/h3-13,18,36H,14-17H2,1-2H3,(H2,35,40)(H,37,41)
InChIKeyLAXLQPYVKNTKOK-UHFFFAOYSA-N
XLogP5.17
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.17
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]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 122191634) is 4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is Cc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12.
What is the InChIKey of 4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The InChIKey is LAXLQPYVKNTKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O3/c1-19-23(4-3-5-27(19)37-32(41)20-6-9-22(34)10-7-20)24-12-13-26(31(35)40)30-29(24)25-11-8-21(18-28(25)36-30)33(42)39-16-14-38(2)15-17-39/h3-13,18,36H,14-17H2,1-2H3,(H2,35,40)(H,37,41).
What are the key properties of 4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 563.63 g/mol, XLogP of 5.17, 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]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 122191634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).