[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate

C30H32N5O3+ — CID 59430629

IUPAC[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cc[nH]c4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H31N5O3/c1-20(21-5-6-21)38-30(36)33-23-9-7-22(8-10-23)29-27(18-31)26-12-11-25(37-16-15-34-14-13-32-19-34)17-28(26)35(29)24-3-2-4-24/h7-14,17,19-21,24H,2-6,15-16H2,1H3,(H,33,36)/p+1/t20-/m1/s1
InChIKeyXUZCMNSTSBUENQ-HXUWFJFHSA-O
MW510.62 g/mol
LogP5.95
Rot. Bonds9

About [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate

[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate (PubChem CID 59430629) has the molecular formula C30H32N5O3+ and a molecular weight of 510.62 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate
PubChem CID59430629
Molecular FormulaC30H32N5O3+
Molecular Weight510.62 g/mol
Exact Mass510.25
IUPAC Name[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cc[nH]c4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H31N5O3/c1-20(21-5-6-21)38-30(36)33-23-9-7-22(8-10-23)29-27(18-31)26-12-11-25(37-16-15-34-14-13-32-19-34)17-28(26)35(29)24-3-2-4-24/h7-14,17,19-21,24H,2-6,15-16H2,1H3,(H,33,36)/p+1/t20-/m1/s1
InChIKeyXUZCMNSTSBUENQ-HXUWFJFHSA-O
XLogP5.95
TPSA95.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-6-methoxy-1H-indole-5-carbonitrile
CID 155517459
6-methoxy-2-[8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
CID 155522962
4-[2-(Imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile
CID 71568447
2-[8-[1-(4-fluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile
CID 155533341
4-methoxy-2-[(8S)-8-[2-(methoxymethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
CID 155547685
(3R)-3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]-4-[(1-methylindol-3-yl)methyl]morpholine
CID 56776035
isopropyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxy-indol-2-yl)-2-fluoro-phenyl]carbamate
CID 25050997
[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxy-indol-2-yl)-2-fluoro-phenyl]carbamate
CID 25051172
isopropyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxy-indol-2-yl)-2-fluoro-phenyl]carbamate
CID 49773041
[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxy-indol-2-yl)-2-fluoro-phenyl]carbamate
CID 49773042
isopropyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxy-indol-2-yl]-2-fluoro-phenyl]carbamate
CID 49773043
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxy-indol-2-yl]-2-fluoro-phenyl]carbamate
CID 49773044

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate?
The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate (CID 59430629) is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cc[nH]c4)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate?
The InChIKey is XUZCMNSTSBUENQ-HXUWFJFHSA-O. The full InChI is InChI=1S/C30H31N5O3/c1-20(21-5-6-21)38-30(36)33-23-9-7-22(8-10-23)29-27(18-31)26-12-11-25(37-16-15-34-14-13-32-19-34)17-28(26)35(29)24-3-2-4-24/h7-14,17,19-21,24H,2-6,15-16H2,1H3,(H,33,36)/p+1/t20-/m1/s1.
What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate?
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 510.62 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59430629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).