1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C31H44N4O — CID 3072920

IUPAC1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cn(CCN(C)C)c3ccccc23)CCCC1
InChIInChI=1S/C31H44N4O/c1-22(2)24-13-11-14-25(23(3)4)29(24)33-30(36)32-21-31(16-9-10-17-31)27-20-35(19-18-34(5)6)28-15-8-7-12-26(27)28/h7-8,11-15,20,22-23H,9-10,16-19,21H2,1-6H3,(H2,32,33,36)
InChIKeyBJMKFBQFDITXJA-UHFFFAOYSA-N
MW488.72 g/mol
LogP7.08
Rot. Bonds9

About 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 3072920) has the molecular formula C31H44N4O and a molecular weight of 488.72 g/mol. Its IUPAC name is 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID3072920
Molecular FormulaC31H44N4O
Molecular Weight488.72 g/mol
Exact Mass488.35
IUPAC Name1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cn(CCN(C)C)c3ccccc23)CCCC1
InChIInChI=1S/C31H44N4O/c1-22(2)24-13-11-14-25(23(3)4)29(24)33-30(36)32-21-31(16-9-10-17-31)27-20-35(19-18-34(5)6)28-15-8-7-12-26(27)28/h7-8,11-15,20,22-23H,9-10,16-19,21H2,1-6H3,(H2,32,33,36)
InChIKeyBJMKFBQFDITXJA-UHFFFAOYSA-N
XLogP7.08
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 3072920) is 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cn(CCN(C)C)c3ccccc23)CCCC1.
What is the InChIKey of 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is BJMKFBQFDITXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O/c1-22(2)24-13-11-14-25(23(3)4)29(24)33-30(36)32-21-31(16-9-10-17-31)27-20-35(19-18-34(5)6)28-15-8-7-12-26(27)28/h7-8,11-15,20,22-23H,9-10,16-19,21H2,1-6H3,(H2,32,33,36).
What are the key properties of 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 488.72 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 3072920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).