2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid

C27H24N4O4S — CID 123679917

IUPAC2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid
SMILESC/N=C(/N=C(C)c1cc(-c2ccc3c(c2)cc(-c2ccccc2)n3C)cc([N+](=O)[O-])c1)SCC(=O)O
InChIInChI=1S/C27H24N4O4S/c1-17(29-27(28-2)36-16-26(32)33)20-12-21(14-23(13-20)31(34)35)19-9-10-24-22(11-19)15-25(30(24)3)18-7-5-4-6-8-18/h4-15H,16H2,1-3H3,(H,32,33)/b28-27-,29-17?
InChIKeyWVYWOEOPQJFHOP-XEKORXIYSA-N
MW500.58 g/mol
LogP6.03
Rot. Bonds6

About 2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid

2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid (PubChem CID 123679917) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid
PubChem CID123679917
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid
SMILESC/N=C(/N=C(C)c1cc(-c2ccc3c(c2)cc(-c2ccccc2)n3C)cc([N+](=O)[O-])c1)SCC(=O)O
InChIInChI=1S/C27H24N4O4S/c1-17(29-27(28-2)36-16-26(32)33)20-12-21(14-23(13-20)31(34)35)19-9-10-24-22(11-19)15-25(30(24)3)18-7-5-4-6-8-18/h4-15H,16H2,1-3H3,(H,32,33)/b28-27-,29-17?
InChIKeyWVYWOEOPQJFHOP-XEKORXIYSA-N
XLogP6.03
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610574
2-(5-nitro-2-phenylindol-1-yl)butanoic acid
CID 67285037
N'-(1-methyl-2-phenylindol-5-yl)ethanimidamide
CID 11242498
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
1-[2-(4-nitrophenyl)indol-1-yl]ethanone
CID 134941186
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
CID 15163333
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
(5-nitro-2-phenylindol-1-yl) pentanoate
CID 174628968
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
CID 70182591
2-[1-methyl-6-(4-nitrophenyl)-2-oxo-3-pyridinyl]acetic acid
CID 82517008
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002

Frequently Asked Questions

What is the IUPAC name of 2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid?
The IUPAC name of 2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid (CID 123679917) is 2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid?
The canonical SMILES for 2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid is C/N=C(/N=C(C)c1cc(-c2ccc3c(c2)cc(-c2ccccc2)n3C)cc([N+](=O)[O-])c1)SCC(=O)O.
What is the InChIKey of 2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid?
The InChIKey is WVYWOEOPQJFHOP-XEKORXIYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-17(29-27(28-2)36-16-26(32)33)20-12-21(14-23(13-20)31(34)35)19-9-10-24-22(11-19)15-25(30(24)3)18-7-5-4-6-8-18/h4-15H,16H2,1-3H3,(H,32,33)/b28-27-,29-17?.
What are the key properties of 2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid?
2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid has a molecular weight of 500.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-methyl-N-[1-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]ethylidene]carbamimidoyl]sulfanylacetic acid is sourced from PubChem (CID 123679917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).