2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C27H25ClN2O2S — CID 10277283

IUPAC2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCn1cccc1-c1cc(C2CC2)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C27H25ClN2O2S/c1-29-11-2-3-22(29)21-13-18(16-4-5-16)14-23-25(21)27(33-20-8-6-19(28)7-9-20)26-17(15-24(31)32)10-12-30(23)26/h2-3,6-9,11,13-14,16-17H,4-5,10,12,15H2,1H3,(H,31,32)
InChIKeyLFHHYSLCKNQEEP-UHFFFAOYSA-N
MW477.03 g/mol
LogP7.29
Rot. Bonds6

About 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10277283) has the molecular formula C27H25ClN2O2S and a molecular weight of 477.03 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10277283
Molecular FormulaC27H25ClN2O2S
Molecular Weight477.03 g/mol
Exact Mass476.13
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCn1cccc1-c1cc(C2CC2)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C27H25ClN2O2S/c1-29-11-2-3-22(29)21-13-18(16-4-5-16)14-23-25(21)27(33-20-8-6-19(28)7-9-20)26-17(15-24(31)32)10-12-30(23)26/h2-3,6-9,11,13-14,16-17H,4-5,10,12,15H2,1H3,(H,31,32)
InChIKeyLFHHYSLCKNQEEP-UHFFFAOYSA-N
XLogP7.29
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10277283) is 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is Cn1cccc1-c1cc(C2CC2)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is LFHHYSLCKNQEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2S/c1-29-11-2-3-22(29)21-13-18(16-4-5-16)14-23-25(21)27(33-20-8-6-19(28)7-9-20)26-17(15-24(31)32)10-12-30(23)26/h2-3,6-9,11,13-14,16-17H,4-5,10,12,15H2,1H3,(H,31,32).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 477.03 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-7-cyclopropyl-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10277283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).