methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine

C28H30N6O6S — CID 70018055

IUPACmethyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine
SMILESCOC(=O)Nc1ccc2[nH]cc(C(C)NS(=O)(=O)c3ccccc3)c2c1.NCCc1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H19N3O4S.C10H11N3O2/c1-12(21-26(23,24)14-6-4-3-5-7-14)16-11-19-17-9-8-13(10-15(16)17)20-18(22)25-2;11-4-3-7-6-12-10-2-1-8(13(14)15)5-9(7)10/h3-12,19,21H,1-2H3,(H,20,22);1-2,5-6,12H,3-4,11H2
InChIKeyGIZQPHITLGCHNQ-UHFFFAOYSA-N
MW578.65 g/mol
LogP4.96
Rot. Bonds8

About methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine

methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine (PubChem CID 70018055) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine.

Molecular Properties

Compound Namemethyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine
PubChem CID70018055
Molecular FormulaC28H30N6O6S
Molecular Weight578.65 g/mol
Exact Mass578.19
IUPAC Namemethyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine
SMILESCOC(=O)Nc1ccc2[nH]cc(C(C)NS(=O)(=O)c3ccccc3)c2c1.NCCc1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H19N3O4S.C10H11N3O2/c1-12(21-26(23,24)14-6-4-3-5-7-14)16-11-19-17-9-8-13(10-15(16)17)20-18(22)25-2;11-4-3-7-6-12-10-2-1-8(13(14)15)5-9(7)10/h3-12,19,21H,1-2H3,(H,20,22);1-2,5-6,12H,3-4,11H2
InChIKeyGIZQPHITLGCHNQ-UHFFFAOYSA-N
XLogP4.96
TPSA185.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 54.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate
CID 11037144
1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate
CID 21276195
2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethanamine
CID 11358502
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide
CID 17271743
methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
CID 125474614
N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 19691090
N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
CID 55353964
trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium
CID 87680579
N-(3-nitrophenyl)-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 126244326
N-[3-(2-aminoethyl)-1H-indol-5-yl]naphthalene-1-sulfonamide
CID 24989478
tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
CID 10135626

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine?
The IUPAC name of methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine (CID 70018055) is methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine.
What is the SMILES notation for methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine?
The canonical SMILES for methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine is COC(=O)Nc1ccc2[nH]cc(C(C)NS(=O)(=O)c3ccccc3)c2c1.NCCc1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine?
The InChIKey is GIZQPHITLGCHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S.C10H11N3O2/c1-12(21-26(23,24)14-6-4-3-5-7-14)16-11-19-17-9-8-13(10-15(16)17)20-18(22)25-2;11-4-3-7-6-12-10-2-1-8(13(14)15)5-9(7)10/h3-12,19,21H,1-2H3,(H,20,22);1-2,5-6,12H,3-4,11H2.
What are the key properties of methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine?
methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine has a molecular weight of 578.65 g/mol, XLogP of 4.96, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine is sourced from PubChem (CID 70018055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).