(2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C30H38N2O5S — CID 67601235

IUPAC(2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC=C(Oc1ccc(S(=O)(=O)N2C3CCCCC3C[C@H]2C(=O)O)cc1)C(CC)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C30H38N2O5S/c1-3-27(22-10-12-24(13-11-22)31-18-6-7-19-31)21(2)37-25-14-16-26(17-15-25)38(35,36)32-28-9-5-4-8-23(28)20-29(32)30(33)34/h10-17,23,27-29H,2-9,18-20H2,1H3,(H,33,34)/t23?,27?,28?,29-/m0/s1
InChIKeyYCUFLQBNDOFUSB-HYDSKGGASA-N
MW538.71 g/mol
LogP5.78
Rot. Bonds9

About (2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 67601235) has the molecular formula C30H38N2O5S and a molecular weight of 538.71 g/mol. Its IUPAC name is (2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID67601235
Molecular FormulaC30H38N2O5S
Molecular Weight538.71 g/mol
Exact Mass538.25
IUPAC Name(2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC=C(Oc1ccc(S(=O)(=O)N2C3CCCCC3C[C@H]2C(=O)O)cc1)C(CC)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C30H38N2O5S/c1-3-27(22-10-12-24(13-11-22)31-18-6-7-19-31)21(2)37-25-14-16-26(17-15-25)38(35,36)32-28-9-5-4-8-23(28)20-29(32)30(33)34/h10-17,23,27-29H,2-9,18-20H2,1H3,(H,33,34)/t23?,27?,28?,29-/m0/s1
InChIKeyYCUFLQBNDOFUSB-HYDSKGGASA-N
XLogP5.78
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 67597718
1-(4-cyanophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 75110467
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424901
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98719334
1-[2-(4-methoxyphenyl)butanoyl]piperidine-2-carboxylic acid
CID 120684614
(2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 67604999
(3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424895
2,6-dimethyl-1-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine
CID 168513063
1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237853

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 67601235) is (2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is C=C(Oc1ccc(S(=O)(=O)N2C3CCCCC3C[C@H]2C(=O)O)cc1)C(CC)c1ccc(N2CCCC2)cc1.
What is the InChIKey of (2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YCUFLQBNDOFUSB-HYDSKGGASA-N. The full InChI is InChI=1S/C30H38N2O5S/c1-3-27(22-10-12-24(13-11-22)31-18-6-7-19-31)21(2)37-25-14-16-26(17-15-25)38(35,36)32-28-9-5-4-8-23(28)20-29(32)30(33)34/h10-17,23,27-29H,2-9,18-20H2,1H3,(H,33,34)/t23?,27?,28?,29-/m0/s1.
What are the key properties of (2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 538.71 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 67601235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).