3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid

C18H18N2O5S — CID 163199434

IUPAC3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid
SMILESO=C(NCCc1c[nH]c2ccc(S(=O)(=O)O)cc12)OCc1ccccc1
InChIInChI=1S/C18H18N2O5S/c21-18(25-12-13-4-2-1-3-5-13)19-9-8-14-11-20-17-7-6-15(10-16(14)17)26(22,23)24/h1-7,10-11,20H,8-9,12H2,(H,19,21)(H,22,23,24)
InChIKeyFAHIXLDSXGUOKE-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.88
Rot. Bonds6

About 3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid

3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid (PubChem CID 163199434) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid.

Molecular Properties

Compound Name3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid
PubChem CID163199434
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid
SMILESO=C(NCCc1c[nH]c2ccc(S(=O)(=O)O)cc12)OCc1ccccc1
InChIInChI=1S/C18H18N2O5S/c21-18(25-12-13-4-2-1-3-5-13)19-9-8-14-11-20-17-7-6-15(10-16(14)17)26(22,23)24/h1-7,10-11,20H,8-9,12H2,(H,19,21)(H,22,23,24)
InChIKeyFAHIXLDSXGUOKE-UHFFFAOYSA-N
XLogP2.88
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate
CID 71313888
benzyl N-[2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]ethyl]carbamate
CID 14555103
benzyl N-[2-[5-(propan-2-ylcarbamoyl)-1H-indol-3-yl]ethyl]carbamate
CID 131712085
tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
CID 10135626
(3-methylphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
CID 6734996
3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole
CID 3137667
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(6-methyl-2-pyridinyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
CID 6735938
phenyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 69217510
(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 24807702
trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium
CID 87680579

Frequently Asked Questions

What is the IUPAC name of 3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid?
The IUPAC name of 3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid (CID 163199434) is 3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid.
What is the SMILES notation for 3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid?
The canonical SMILES for 3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid is O=C(NCCc1c[nH]c2ccc(S(=O)(=O)O)cc12)OCc1ccccc1.
What is the InChIKey of 3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid?
The InChIKey is FAHIXLDSXGUOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-18(25-12-13-4-2-1-3-5-13)19-9-8-14-11-20-17-7-6-15(10-16(14)17)26(22,23)24/h1-7,10-11,20H,8-9,12H2,(H,19,21)(H,22,23,24).
What are the key properties of 3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid?
3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid has a molecular weight of 374.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid is sourced from PubChem (CID 163199434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).