1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate

C30H32N6O3 — CID 59430613

IUPAC1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCc4ncn[nH]4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H32N6O3/c1-19(20-7-8-20)39-30(37)34-22-11-9-21(10-12-22)29-26(17-31)25-14-13-24(16-27(25)36(29)23-4-2-5-23)38-15-3-6-28-32-18-33-35-28/h9-14,16,18-20,23H,2-8,15H2,1H3,(H,34,37)(H,32,33,35)
InChIKeyUCBUPFLSPQSYIV-UHFFFAOYSA-N
MW524.63 g/mol
LogP6.38
Rot. Bonds10

About 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate

1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate (PubChem CID 59430613) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate
PubChem CID59430613
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCc4ncn[nH]4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H32N6O3/c1-19(20-7-8-20)39-30(37)34-22-11-9-21(10-12-22)29-26(17-31)25-14-13-24(16-27(25)36(29)23-4-2-5-23)38-15-3-6-28-32-18-33-35-28/h9-14,16,18-20,23H,2-8,15H2,1H3,(H,34,37)(H,32,33,35)
InChIKeyUCBUPFLSPQSYIV-UHFFFAOYSA-N
XLogP6.38
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate (CID 59430613) is 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCc4ncn[nH]4)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate?
The InChIKey is UCBUPFLSPQSYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-19(20-7-8-20)39-30(37)34-22-11-9-21(10-12-22)29-26(17-31)25-14-13-24(16-27(25)36(29)23-4-2-5-23)38-15-3-6-28-32-18-33-35-28/h9-14,16,18-20,23H,2-8,15H2,1H3,(H,34,37)(H,32,33,35).
What are the key properties of 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 524.63 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1H-1,2,4-triazol-5-yl)propoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59430613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).