3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid

C31H26N2O5S — CID 67518074

IUPAC3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid
SMILESC=C[C@@H](N)c1ccccc1-c1c(C(=O)O)n(S(=O)(=O)c2ccccc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C31H26N2O5S/c1-2-27(32)24-15-9-10-16-25(24)29-26-19-22(38-20-21-11-5-3-6-12-21)17-18-28(26)33(30(29)31(34)35)39(36,37)23-13-7-4-8-14-23/h2-19,27H,1,20,32H2,(H,34,35)/t27-/m1/s1
InChIKeyBAILNCIWXBQDDL-HHHXNRCGSA-N
MW538.63 g/mol
LogP6.01
Rot. Bonds9

About 3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid

3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid (PubChem CID 67518074) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid
PubChem CID67518074
Molecular FormulaC31H26N2O5S
Molecular Weight538.63 g/mol
Exact Mass538.16
IUPAC Name3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid
SMILESC=C[C@@H](N)c1ccccc1-c1c(C(=O)O)n(S(=O)(=O)c2ccccc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C31H26N2O5S/c1-2-27(32)24-15-9-10-16-25(24)29-26-19-22(38-20-21-11-5-3-6-12-21)17-18-28(26)33(30(29)31(34)35)39(36,37)23-13-7-4-8-14-23/h2-19,27H,1,20,32H2,(H,34,35)/t27-/m1/s1
InChIKeyBAILNCIWXBQDDL-HHHXNRCGSA-N
XLogP6.01
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-aminoprop-2-enyl]-5-phenylmethoxyphenol
CID 171214455
ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate
CID 88560291
[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone
CID 11513080
(1R)-1-(2-phenylmethoxyphenyl)prop-2-en-1-amine;hydrochloride
CID 171214268
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(3-phenylmethoxyphenyl)methanol
CID 11081611
ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate
CID 67316990
(1R)-1-(4-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171211164
2-methyl-5-phenylmethoxyindazole-3-carboxylic acid
CID 170357791
[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]-(3-methoxyphenyl)methanone
CID 10929155
3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
CID 59364327
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid (CID 67518074) is 3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid is C=C[C@@H](N)c1ccccc1-c1c(C(=O)O)n(S(=O)(=O)c2ccccc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is BAILNCIWXBQDDL-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-2-27(32)24-15-9-10-16-25(24)29-26-19-22(38-20-21-11-5-3-6-12-21)17-18-28(26)33(30(29)31(34)35)39(36,37)23-13-7-4-8-14-23/h2-19,27H,1,20,32H2,(H,34,35)/t27-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid?
3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 538.63 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 67518074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).