4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C29H31ClFN3O5 — CID 44605245

IUPAC4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C29H31ClFN3O5/c30-24-11-17(5-10-26(24)33-28(36)23-14-32-25-4-2-1-3-22(23)25)12-27(35)34-15-19(31)13-20(34)16-39-21-8-6-18(7-9-21)29(37)38/h1-5,10-11,14,18-21,32H,6-9,12-13,15-16H2,(H,33,36)(H,37,38)/t18?,19-,20-,21?/m0/s1
InChIKeyXGNHXBRBECYIIH-OMYXNUHHSA-N
MW556.03 g/mol
LogP5.22
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44605245) has the molecular formula C29H31ClFN3O5 and a molecular weight of 556.03 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID44605245
Molecular FormulaC29H31ClFN3O5
Molecular Weight556.03 g/mol
Exact Mass555.19
IUPAC Name4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C29H31ClFN3O5/c30-24-11-17(5-10-26(24)33-28(36)23-14-32-25-4-2-1-3-22(23)25)12-27(35)34-15-19(31)13-20(34)16-39-21-8-6-18(7-9-21)29(37)38/h1-5,10-11,14,18-21,32H,6-9,12-13,15-16H2,(H,33,36)(H,37,38)/t18?,19-,20-,21?/m0/s1
InChIKeyXGNHXBRBECYIIH-OMYXNUHHSA-N
XLogP5.22
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.03
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44605245) is 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is XGNHXBRBECYIIH-OMYXNUHHSA-N. The full InChI is InChI=1S/C29H31ClFN3O5/c30-24-11-17(5-10-26(24)33-28(36)23-14-32-25-4-2-1-3-22(23)25)12-27(35)34-15-19(31)13-20(34)16-39-21-8-6-18(7-9-21)29(37)38/h1-5,10-11,14,18-21,32H,6-9,12-13,15-16H2,(H,33,36)(H,37,38)/t18?,19-,20-,21?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 556.03 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44605245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).