N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide

C26H27ClN6O2 — CID 91428906

IUPACN-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
SMILESCN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc(N)c(N)c2)C2C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C26H27ClN6O2/c1-32(2)14-23(34)33(3)18-8-6-17(7-9-18)30-25(15-4-11-20(28)21(29)12-15)24-19-10-5-16(27)13-22(19)31-26(24)35/h4-13,24H,14,28-29H2,1-3H3,(H,31,35)/b30-25+
InChIKeyNGTPMHAMLJONAV-QCWLDUFUSA-N
MW491.00 g/mol
LogP3.89
Rot. Bonds6

About N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide (PubChem CID 91428906) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
PubChem CID91428906
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC NameN-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
SMILESCN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc(N)c(N)c2)C2C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C26H27ClN6O2/c1-32(2)14-23(34)33(3)18-8-6-17(7-9-18)30-25(15-4-11-20(28)21(29)12-15)24-19-10-5-16(27)13-22(19)31-26(24)35/h4-13,24H,14,28-29H2,1-3H3,(H,31,35)/b30-25+
InChIKeyNGTPMHAMLJONAV-QCWLDUFUSA-N
XLogP3.89
TPSA117.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide
CID 90868806
N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
CID 91532002
2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid
CID 90808358
N-[4-[[(4-amino-3-nitrophenyl)-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 91575576
N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
CID 90771927
3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 91411024
N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 91492392
6-chloro-3-[C-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 90689200
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide
CID 90920764
2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 91187464
methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate
CID 91356532
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 90944252

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?
The IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide (CID 91428906) is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide.
What is the SMILES notation for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?
The canonical SMILES for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide is CN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc(N)c(N)c2)C2C(=O)Nc3cc(Cl)ccc32)cc1.
What is the InChIKey of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?
The InChIKey is NGTPMHAMLJONAV-QCWLDUFUSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-32(2)14-23(34)33(3)18-8-6-17(7-9-18)30-25(15-4-11-20(28)21(29)12-15)24-19-10-5-16(27)13-22(19)31-26(24)35/h4-13,24H,14,28-29H2,1-3H3,(H,31,35)/b30-25+.
What are the key properties of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide has a molecular weight of 491.00 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide is sourced from PubChem (CID 91428906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).