tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate

C32H30N4O4 — CID 159139897

IUPACtert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate
SMILESCC1=CCC(C(=O)Nc2ccc3c(/C(=N/c4ccc(C(=O)OC(C)(C)C)cc4)c4ccccc4)c(O)[nH]c3c2)=N1
InChIInChI=1S/C32H30N4O4/c1-19-10-17-25(33-19)29(37)35-23-15-16-24-26(18-23)36-30(38)27(24)28(20-8-6-5-7-9-20)34-22-13-11-21(12-14-22)31(39)40-32(2,3)4/h5-16,18,36,38H,17H2,1-4H3,(H,35,37)/b34-28+
InChIKeyJDNYIYMPFFOTLL-CDSHQWRTSA-N
MW534.62 g/mol
LogP6.68
Rot. Bonds6

About tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate

tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate (PubChem CID 159139897) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate
PubChem CID159139897
Molecular FormulaC32H30N4O4
Molecular Weight534.62 g/mol
Exact Mass534.23
IUPAC Nametert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate
SMILESCC1=CCC(C(=O)Nc2ccc3c(/C(=N/c4ccc(C(=O)OC(C)(C)C)cc4)c4ccccc4)c(O)[nH]c3c2)=N1
InChIInChI=1S/C32H30N4O4/c1-19-10-17-25(33-19)29(37)35-23-15-16-24-26(18-23)36-30(38)27(24)28(20-8-6-5-7-9-20)34-22-13-11-21(12-14-22)31(39)40-32(2,3)4/h5-16,18,36,38H,17H2,1-4H3,(H,35,37)/b34-28+
InChIKeyJDNYIYMPFFOTLL-CDSHQWRTSA-N
XLogP6.68
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate with MolForge

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Related Compounds

methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
CID 137469705
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837985
2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 137239910
methyl 2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135914548
methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838090
tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate
CID 140505416
methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135444750
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
1-ethyl-3-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]urea
CID 135423060
ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate?
The IUPAC name of tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate (CID 159139897) is tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate is CC1=CCC(C(=O)Nc2ccc3c(/C(=N/c4ccc(C(=O)OC(C)(C)C)cc4)c4ccccc4)c(O)[nH]c3c2)=N1.
What is the InChIKey of tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate?
The InChIKey is JDNYIYMPFFOTLL-CDSHQWRTSA-N. The full InChI is InChI=1S/C32H30N4O4/c1-19-10-17-25(33-19)29(37)35-23-15-16-24-26(18-23)36-30(38)27(24)28(20-8-6-5-7-9-20)34-22-13-11-21(12-14-22)31(39)40-32(2,3)4/h5-16,18,36,38H,17H2,1-4H3,(H,35,37)/b34-28+.
What are the key properties of tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate?
tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate has a molecular weight of 534.62 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-hydroxy-6-[(5-methyl-3H-pyrrole-2-carbonyl)amino]-1H-indol-3-yl]-phenylmethylidene]amino]benzoate is sourced from PubChem (CID 159139897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).