1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea

C31H39N5O2 — CID 70798051

IUPAC1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCCCN4CCOCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C31H39N5O2/c1-22(2)33-31(37)34-25-12-10-24(11-13-25)30-28(21-32)27-14-9-23(20-29(27)36(30)26-7-5-8-26)6-3-4-15-35-16-18-38-19-17-35/h9-14,20,22,26H,3-8,15-19H2,1-2H3,(H2,33,34,37)
InChIKeyYEANXODXVXAVRT-UHFFFAOYSA-N
MW513.69 g/mol
LogP6.09
Rot. Bonds9

About 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 70798051) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea
PubChem CID70798051
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC Name1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCCCN4CCOCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C31H39N5O2/c1-22(2)33-31(37)34-25-12-10-24(11-13-25)30-28(21-32)27-14-9-23(20-29(27)36(30)26-7-5-8-26)6-3-4-15-35-16-18-38-19-17-35/h9-14,20,22,26H,3-8,15-19H2,1-2H3,(H2,33,34,37)
InChIKeyYEANXODXVXAVRT-UHFFFAOYSA-N
XLogP6.09
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea (CID 70798051) is 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCCCN4CCOCC4)cc3n2C2CCC2)cc1.
What is the InChIKey of 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is YEANXODXVXAVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-22(2)33-31(37)34-25-12-10-24(11-13-25)30-28(21-32)27-14-9-23(20-29(27)36(30)26-7-5-8-26)6-3-4-15-35-16-18-38-19-17-35/h9-14,20,22,26H,3-8,15-19H2,1-2H3,(H2,33,34,37).
What are the key properties of 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea?
1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 513.69 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 70798051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).