N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide

C28H28N4O2 — CID 135622032

IUPACN-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide
SMILESCN(C(=O)CN1CCCC1)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H28N4O2/c1-31(25(33)19-32-17-7-8-18-32)22-15-13-21(14-16-22)29-27(20-9-3-2-4-10-20)26-23-11-5-6-12-24(23)30-28(26)34/h2-6,9-16,30,34H,7-8,17-19H2,1H3/b29-27+
InChIKeyVUSKNTHPMMLJOT-ORIPQNMZSA-N
MW452.56 g/mol
LogP5.10
Rot. Bonds6

About N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide

N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide (PubChem CID 135622032) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide
PubChem CID135622032
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide
SMILESCN(C(=O)CN1CCCC1)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H28N4O2/c1-31(25(33)19-32-17-7-8-18-32)22-15-13-21(14-16-22)29-27(20-9-3-2-4-10-20)26-23-11-5-6-12-24(23)30-28(26)34/h2-6,9-16,30,34H,7-8,17-19H2,1H3/b29-27+
InChIKeyVUSKNTHPMMLJOT-ORIPQNMZSA-N
XLogP5.10
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137497929
N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 135585818
methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 167120712
1-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethanone
CID 135622117
N-[4-[[[6-[(4aR,7S,8R,8aS)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinin-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 171641978
methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 142421021
ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837784
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid
CID 139025810
methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methyl-1-oxidopiperazin-1-ium-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 172866288
methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 142420985
2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide
CID 135431013
methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate
CID 147765305

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide (CID 135622032) is N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide is CN(C(=O)CN1CCCC1)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide?
The InChIKey is VUSKNTHPMMLJOT-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-31(25(33)19-32-17-7-8-18-32)22-15-13-21(14-16-22)29-27(20-9-3-2-4-10-20)26-23-11-5-6-12-24(23)30-28(26)34/h2-6,9-16,30,34H,7-8,17-19H2,1H3/b29-27+.
What are the key properties of N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide?
N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide has a molecular weight of 452.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 135622032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).