4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid

C29H33N5O3 — CID 91291796

IUPAC4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid
SMILESCC(C)/N=C(\N)N=CCC1=CCC2=C(/C(=N/c3ccc(C(=O)O)cc3)C3=CC=CCC3)C(=O)NC2(C)C1
InChIInChI=1S/C29H33N5O3/c1-18(2)32-28(30)31-16-15-19-9-14-23-24(26(35)34-29(23,3)17-19)25(20-7-5-4-6-8-20)33-22-12-10-21(11-13-22)27(36)37/h4-5,7,9-13,16,18H,6,8,14-15,17H2,1-3H3,(H2,30,32)(H,34,35)(H,36,37)/b31-16?,33-25+
InChIKeyYACVMDVEECHLSB-FNTDVMDTSA-N
MW499.62 g/mol
LogP4.82
Rot. Bonds7

About 4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid

4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid (PubChem CID 91291796) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid
PubChem CID91291796
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid
SMILESCC(C)/N=C(\N)N=CCC1=CCC2=C(/C(=N/c3ccc(C(=O)O)cc3)C3=CC=CCC3)C(=O)NC2(C)C1
InChIInChI=1S/C29H33N5O3/c1-18(2)32-28(30)31-16-15-19-9-14-23-24(26(35)34-29(23,3)17-19)25(20-7-5-4-6-8-20)33-22-12-10-21(11-13-22)27(36)37/h4-5,7,9-13,16,18H,6,8,14-15,17H2,1-3H3,(H2,30,32)(H,34,35)(H,36,37)/b31-16?,33-25+
InChIKeyYACVMDVEECHLSB-FNTDVMDTSA-N
XLogP4.82
TPSA129.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid?
The IUPAC name of 4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid (CID 91291796) is 4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid?
The canonical SMILES for 4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid is CC(C)/N=C(\N)N=CCC1=CCC2=C(/C(=N/c3ccc(C(=O)O)cc3)C3=CC=CCC3)C(=O)NC2(C)C1.
What is the InChIKey of 4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid?
The InChIKey is YACVMDVEECHLSB-FNTDVMDTSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-18(2)32-28(30)31-16-15-19-9-14-23-24(26(35)34-29(23,3)17-19)25(20-7-5-4-6-8-20)33-22-12-10-21(11-13-22)27(36)37/h4-5,7,9-13,16,18H,6,8,14-15,17H2,1-3H3,(H2,30,32)(H,34,35)(H,36,37)/b31-16?,33-25+.
What are the key properties of 4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid?
4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid has a molecular weight of 499.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid is sourced from PubChem (CID 91291796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).