N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide

C29H32N6O6S — CID 91030242

IUPACN-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide
SMILESCN(C)CCN(C)C(=O)CN(c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1)S(C)(=O)=O
InChIInChI=1S/C29H32N6O6S/c1-32(2)16-17-33(3)26(36)19-34(42(4,40)41)22-12-10-21(11-13-22)30-28(20-8-6-5-7-9-20)27-24-18-23(35(38)39)14-15-25(24)31-29(27)37/h5-15,18,27H,16-17,19H2,1-4H3,(H,31,37)/b30-28+
InChIKeyCXPQQKKUGCOCKH-SJCQXOIGSA-N
MW592.68 g/mol
LogP3.24
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide

N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide (PubChem CID 91030242) has the molecular formula C29H32N6O6S and a molecular weight of 592.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide
PubChem CID91030242
Molecular FormulaC29H32N6O6S
Molecular Weight592.68 g/mol
Exact Mass592.21
IUPAC NameN-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide
SMILESCN(C)CCN(C)C(=O)CN(c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1)S(C)(=O)=O
InChIInChI=1S/C29H32N6O6S/c1-32(2)16-17-33(3)26(36)19-34(42(4,40)41)22-12-10-21(11-13-22)30-28(20-8-6-5-7-9-20)27-24-18-23(35(38)39)14-15-25(24)31-29(27)37/h5-15,18,27H,16-17,19H2,1-4H3,(H,31,37)/b30-28+
InChIKeyCXPQQKKUGCOCKH-SJCQXOIGSA-N
XLogP3.24
TPSA145.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.68
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide
CID 90763758
N-[2-(dimethylamino)ethyl]-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 90969951
N,N-dimethyl-2-[methyl-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetamide
CID 90803954
2-amino-N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 57215006
3-[N-[4-[2-(dimethylamino)ethylamino]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91606790
N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide
CID 91572502
2-(dimethylamino)-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]acetamide
CID 91320224
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91083091
2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid
CID 90788794
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57035067
tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
CID 91055781
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91214185

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide (CID 91030242) is N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide is CN(C)CCN(C)C(=O)CN(c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide?
The InChIKey is CXPQQKKUGCOCKH-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H32N6O6S/c1-32(2)16-17-33(3)26(36)19-34(42(4,40)41)22-12-10-21(11-13-22)30-28(20-8-6-5-7-9-20)27-24-18-23(35(38)39)14-15-25(24)31-29(27)37/h5-15,18,27H,16-17,19H2,1-4H3,(H,31,37)/b30-28+.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide?
N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide has a molecular weight of 592.68 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide is sourced from PubChem (CID 91030242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).