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

C28H37N3O — CID 3072884

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cn(C)c3ccccc23)CCCC1
InChIInChI=1S/C28H37N3O/c1-19(2)21-12-10-13-22(20(3)4)26(21)30-27(32)29-18-28(15-8-9-16-28)24-17-31(5)25-14-7-6-11-23(24)25/h6-7,10-14,17,19-20H,8-9,15-16,18H2,1-5H3,(H2,29,30,32)
InChIKeyNSSIOMUVMONBEK-UHFFFAOYSA-N
MW431.62 g/mol
LogP7.06
Rot. Bonds6

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

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea (PubChem CID 3072884) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea
PubChem CID3072884
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cn(C)c3ccccc23)CCCC1
InChIInChI=1S/C28H37N3O/c1-19(2)21-12-10-13-22(20(3)4)26(21)30-27(32)29-18-28(15-8-9-16-28)24-17-31(5)25-14-7-6-11-23(24)25/h6-7,10-14,17,19-20H,8-9,15-16,18H2,1-5H3,(H2,29,30,32)
InChIKeyNSSIOMUVMONBEK-UHFFFAOYSA-N
XLogP7.06
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea (CID 3072884) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cn(C)c3ccccc23)CCCC1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea?
The InChIKey is NSSIOMUVMONBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O/c1-19(2)21-12-10-13-22(20(3)4)26(21)30-27(32)29-18-28(15-8-9-16-28)24-17-31(5)25-14-7-6-11-23(24)25/h6-7,10-14,17,19-20H,8-9,15-16,18H2,1-5H3,(H2,29,30,32).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea has a molecular weight of 431.62 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea is sourced from PubChem (CID 3072884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).