2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C25H27ClFN3O3 — CID 67206636

IUPAC2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(N(C)C(=O)NCc1ccccc1Cl)CC2
InChIInChI=1S/C25H27ClFN3O3/c1-3-21(24(31)32)30-22-10-8-16(27)12-18(22)19-13-17(9-11-23(19)30)29(2)25(33)28-14-15-6-4-5-7-20(15)26/h4-8,10,12,17,21H,3,9,11,13-14H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyJKWIBPUKSFUDSZ-UHFFFAOYSA-N
MW471.96 g/mol
LogP5.17
Rot. Bonds6

About 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67206636) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67206636
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC Name2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(N(C)C(=O)NCc1ccccc1Cl)CC2
InChIInChI=1S/C25H27ClFN3O3/c1-3-21(24(31)32)30-22-10-8-16(27)12-18(22)19-13-17(9-11-23(19)30)29(2)25(33)28-14-15-6-4-5-7-20(15)26/h4-8,10,12,17,21H,3,9,11,13-14H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyJKWIBPUKSFUDSZ-UHFFFAOYSA-N
XLogP5.17
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 71459331
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 68020013
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(9-propan-2-yl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 130278553
2-[2-(2-carbazol-9-ylethoxy)ethyl-methylamino]-N-[(2-chlorophenyl)methyl]-4-hydroxybutanamide
CID 172465796
2-(Carbazole-9-carbonylamino)propanoic acid
CID 495289
(2S)-2-(carbazole-9-carbonylamino)propanoic acid
CID 5467240
2-[3-[1-(4-Chlorophenyl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 11221685
2-[3-[(4-Chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 11278985
2-[(3S)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 24178471
2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024055
2-[(3S)-3-[ethyl(3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024058
2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024059

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67206636) is 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(N(C)C(=O)NCc1ccccc1Cl)CC2.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is JKWIBPUKSFUDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3/c1-3-21(24(31)32)30-22-10-8-16(27)12-18(22)19-13-17(9-11-23(19)30)29(2)25(33)28-14-15-6-4-5-7-20(15)26/h4-8,10,12,17,21H,3,9,11,13-14H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 471.96 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67206636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).