2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid

C23H27N5O4 — CID 135122252

IUPAC2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc3[nH]c(C(=O)NCCNC(=O)O)cc3c2)cc1
InChIInChI=1S/C23H27N5O4/c1-28(2)12-11-25-21(29)16-5-3-15(4-6-16)17-7-8-19-18(13-17)14-20(27-19)22(30)24-9-10-26-23(31)32/h3-8,13-14,26-27H,9-12H2,1-2H3,(H,24,30)(H,25,29)(H,31,32)
InChIKeyUXHSIJWIPYVGOG-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.12
Rot. Bonds9

About 2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid

2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid (PubChem CID 135122252) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid
PubChem CID135122252
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc3[nH]c(C(=O)NCCNC(=O)O)cc3c2)cc1
InChIInChI=1S/C23H27N5O4/c1-28(2)12-11-25-21(29)16-5-3-15(4-6-16)17-7-8-19-18(13-17)14-20(27-19)22(30)24-9-10-26-23(31)32/h3-8,13-14,26-27H,9-12H2,1-2H3,(H,24,30)(H,25,29)(H,31,32)
InChIKeyUXHSIJWIPYVGOG-UHFFFAOYSA-N
XLogP2.12
TPSA126.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-5-methyl-1H-indole-2-carboxamide
CID 113207116
4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[7-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]heptyl]benzamide
CID 138649534
4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide
CID 138650082
6-amino-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide
CID 86759764
5-N,5-N-dimethyl-2-N-propyl-1H-indole-2,5-dicarboxamide
CID 159082495
N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135526929
5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747078
N-[2-(dimethylamino)ethyl]-4-(2,6-diphenyl-4-pyridinyl)benzamide;dihydrochloride
CID 67598283
N-[2-(dimethylamino)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692285
N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)benzamide
CID 162362191
N-(2-hydroxyethyl)-5-methyl-1H-indole-2-carboxamide
CID 89488958
N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide
CID 135142531

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid (CID 135122252) is 2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid is CN(C)CCNC(=O)c1ccc(-c2ccc3[nH]c(C(=O)NCCNC(=O)O)cc3c2)cc1.
What is the InChIKey of 2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid?
The InChIKey is UXHSIJWIPYVGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-28(2)12-11-25-21(29)16-5-3-15(4-6-16)17-7-8-19-18(13-17)14-20(27-19)22(30)24-9-10-26-23(31)32/h3-8,13-14,26-27H,9-12H2,1-2H3,(H,24,30)(H,25,29)(H,31,32).
What are the key properties of 2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid?
2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid has a molecular weight of 437.50 g/mol, XLogP of 2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carbonyl]amino]ethylcarbamic acid is sourced from PubChem (CID 135122252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).