(Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C25H27ClFNO2S2 — CID 142186786

IUPAC(Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESC/C=C/Sc1c2n(c3cc(F)cc(-c4cccs4)c13)CCC2CC(=O)O.C/C=C\C(C)Cl
InChIInChI=1S/C20H18FNO2S2.C5H9Cl/c1-2-7-26-20-18-14(16-4-3-8-25-16)10-13(21)11-15(18)22-6-5-12(19(20)22)9-17(23)24;1-3-4-5(2)6/h2-4,7-8,10-12H,5-6,9H2,1H3,(H,23,24);3-5H,1-2H3/b7-2+;4-3-
InChIKeyNBPPATUMPWLISK-IFWMMQGGSA-N
MW492.08 g/mol
LogP8.29
Rot. Bonds6

About (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

(Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 142186786) has the molecular formula C25H27ClFNO2S2 and a molecular weight of 492.08 g/mol. Its IUPAC name is (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name(Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID142186786
Molecular FormulaC25H27ClFNO2S2
Molecular Weight492.08 g/mol
Exact Mass491.12
IUPAC Name(Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESC/C=C/Sc1c2n(c3cc(F)cc(-c4cccs4)c13)CCC2CC(=O)O.C/C=C\C(C)Cl
InChIInChI=1S/C20H18FNO2S2.C5H9Cl/c1-2-7-26-20-18-14(16-4-3-8-25-16)10-13(21)11-15(18)22-6-5-12(19(20)22)9-17(23)24;1-3-4-5(2)6/h2-4,7-8,10-12H,5-6,9H2,1H3,(H,23,24);3-5H,1-2H3/b7-2+;4-3-
InChIKeyNBPPATUMPWLISK-IFWMMQGGSA-N
XLogP8.29
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.08
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-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

Related Compounds

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10140744
2-[4-[(1E)-buta-1,3-dienyl]sulfanyl-7-fluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane
CID 142186751
2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 142186747
2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59363865
2-[3-fluoro-10-(naphthalene-2-carbonyl)-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 58760723
methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 90829205
methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 86594294
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 61103811
2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 87890162
methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 91170727
4-fluoro-3-thiophen-2-ylbenzoic acid
CID 52984079
2-[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79611090

Frequently Asked Questions

What is the IUPAC name of (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 142186786) is (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is C/C=C/Sc1c2n(c3cc(F)cc(-c4cccs4)c13)CCC2CC(=O)O.C/C=C\C(C)Cl.
What is the InChIKey of (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is NBPPATUMPWLISK-IFWMMQGGSA-N. The full InChI is InChI=1S/C20H18FNO2S2.C5H9Cl/c1-2-7-26-20-18-14(16-4-3-8-25-16)10-13(21)11-15(18)22-6-5-12(19(20)22)9-17(23)24;1-3-4-5(2)6/h2-4,7-8,10-12H,5-6,9H2,1H3,(H,23,24);3-5H,1-2H3/b7-2+;4-3-.
What are the key properties of (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
(Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 492.08 g/mol, XLogP of 8.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 142186786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).