2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid

C34H39N3O6S — CID 90281383

IUPAC2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(N(C)C(=O)C(Cc2cccc(CSCc3[nH]c4ccccc4c3CC(=O)O)c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H39N3O6S/c1-34(2,3)43-33(41)36-29(32(40)37(4)24-13-15-25(42-5)16-14-24)18-22-9-8-10-23(17-22)20-44-21-30-27(19-31(38)39)26-11-6-7-12-28(26)35-30/h6-17,29,35H,18-21H2,1-5H3,(H,36,41)(H,38,39)
InChIKeyNWOLTMLWKFJODM-UHFFFAOYSA-N
MW617.77 g/mol
LogP6.34
Rot. Bonds12

About 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid

2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid (PubChem CID 90281383) has the molecular formula C34H39N3O6S and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid
PubChem CID90281383
Molecular FormulaC34H39N3O6S
Molecular Weight617.77 g/mol
Exact Mass617.26
IUPAC Name2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(N(C)C(=O)C(Cc2cccc(CSCc3[nH]c4ccccc4c3CC(=O)O)c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H39N3O6S/c1-34(2,3)43-33(41)36-29(32(40)37(4)24-13-15-25(42-5)16-14-24)18-22-9-8-10-23(17-22)20-44-21-30-27(19-31(38)39)26-11-6-7-12-28(26)35-30/h6-17,29,35H,18-21H2,1-5H3,(H,36,41)(H,38,39)
InChIKeyNWOLTMLWKFJODM-UHFFFAOYSA-N
XLogP6.34
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate
CID 123139171
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide
CID 130286130
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704
tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid (CID 90281383) is 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid is COc1ccc(N(C)C(=O)C(Cc2cccc(CSCc3[nH]c4ccccc4c3CC(=O)O)c2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid?
The InChIKey is NWOLTMLWKFJODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O6S/c1-34(2,3)43-33(41)36-29(32(40)37(4)24-13-15-25(42-5)16-14-24)18-22-9-8-10-23(17-22)20-44-21-30-27(19-31(38)39)26-11-6-7-12-28(26)35-30/h6-17,29,35H,18-21H2,1-5H3,(H,36,41)(H,38,39).
What are the key properties of 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid?
2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid has a molecular weight of 617.77 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 90281383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).