1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea

C32H38N8O2 — CID 159620186

IUPAC1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea
SMILESCN(C)CCNC(=O)Nc1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(NC(=O)NCCN(C)C)cc4C3)cc1)=N2
InChIInChI=1S/C32H38N8O2/c1-39(2)15-13-33-31(41)35-25-9-11-27-23(17-25)19-29(37-27)21-5-7-22(8-6-21)30-20-24-18-26(10-12-28(24)38-30)36-32(42)34-14-16-40(3)4/h5-12,17-18H,13-16,19-20H2,1-4H3,(H2,33,35,41)(H2,34,36,42)
InChIKeyPKEFZFMFVYIOGX-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.41
Rot. Bonds10

About 1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea

1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea (PubChem CID 159620186) has the molecular formula C32H38N8O2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea
PubChem CID159620186
Molecular FormulaC32H38N8O2
Molecular Weight566.71 g/mol
Exact Mass566.31
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea
SMILESCN(C)CCNC(=O)Nc1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(NC(=O)NCCN(C)C)cc4C3)cc1)=N2
InChIInChI=1S/C32H38N8O2/c1-39(2)15-13-33-31(41)35-25-9-11-27-23(17-25)19-29(37-27)21-5-7-22(8-6-21)30-20-24-18-26(10-12-28(24)38-30)36-32(42)34-14-16-40(3)4/h5-12,17-18H,13-16,19-20H2,1-4H3,(H2,33,35,41)(H2,34,36,42)
InChIKeyPKEFZFMFVYIOGX-UHFFFAOYSA-N
XLogP4.41
TPSA113.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[5-[2-(dimethylamino)ethylcarbamoyl]-3H-indol-2-yl]phenyl]-N-[3-(dimethylamino)propyl]-3H-indole-5-carboxamide
CID 157495605
1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea
CID 138648973
1-(3,5-dihydroxyphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108895532
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]-4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide
CID 160620910
CID 159347558
CID 159347558
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
1-[4-[cyclopropyl(methyl)sulfamoyl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 122136241
N-[3-[3-(dimethylamino)propylcarbamoylamino]phenyl]acetamide
CID 108884144
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 70305788

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea (CID 159620186) is 1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea is CN(C)CCNC(=O)Nc1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(NC(=O)NCCN(C)C)cc4C3)cc1)=N2.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea?
The InChIKey is PKEFZFMFVYIOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O2/c1-39(2)15-13-33-31(41)35-25-9-11-27-23(17-25)19-29(37-27)21-5-7-22(8-6-21)30-20-24-18-26(10-12-28(24)38-30)36-32(42)34-14-16-40(3)4/h5-12,17-18H,13-16,19-20H2,1-4H3,(H2,33,35,41)(H2,34,36,42).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea?
1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea has a molecular weight of 566.71 g/mol, XLogP of 4.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[2-[4-[5-[2-(dimethylamino)ethylcarbamoylamino]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]urea is sourced from PubChem (CID 159620186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).