[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate

C30H35N5O3 — CID 70666707

IUPAC[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OCCCn4ccnc4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H35N5O3/c1-20(21-6-7-21)38-30(36)33-23-10-8-22(9-11-23)29-28(31)26-13-12-25(18-27(26)35(29)24-4-2-5-24)37-17-3-15-34-16-14-32-19-34/h8-14,16,18-21,24H,2-7,15,17,31H2,1H3,(H,33,36)/t20-/m1/s1
InChIKeyAFTAAZRYRQGIAQ-HXUWFJFHSA-N
MW513.64 g/mol
LogP6.63
Rot. Bonds10

About [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate

[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate (PubChem CID 70666707) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate
PubChem CID70666707
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OCCCn4ccnc4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H35N5O3/c1-20(21-6-7-21)38-30(36)33-23-10-8-22(9-11-23)29-28(31)26-13-12-25(18-27(26)35(29)24-4-2-5-24)37-17-3-15-34-16-14-32-19-34/h8-14,16,18-21,24H,2-7,15,17,31H2,1H3,(H,33,36)/t20-/m1/s1
InChIKeyAFTAAZRYRQGIAQ-HXUWFJFHSA-N
XLogP6.63
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.63
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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Related Compounds

2-(Imidazol-1-ylmethyl)-6-methoxy-1-phenylindole
CID 71568444
1-(4-Fluorophenyl)-2-(imidazol-1-ylmethyl)-6-methoxyindole
CID 71568445
2-(Imidazol-1-ylmethyl)-6-methoxy-1-[4-(trifluoromethyl)phenyl]indole
CID 71568446
4-[2-(Imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile
CID 71568447
2-(Imidazol-1-ylmethyl)-6-methoxy-1-(4-methylphenyl)indole
CID 71568448
2-(Imidazol-1-ylmethyl)-6-methoxy-1-(4-methoxyphenyl)indole
CID 71568584
2-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)-6-methoxy-1H-indole
CID 145956394
1-[4-(3-Aminophenoxy)-phenyl]-3-cyclobutylimidazo[1,5-a]pyrazin-8-ylamine
CID 57960940
7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine
CID 156304123
1-(4-ethoxyphenyl)-2-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16187277
4-(1-methylindol-3-yl)-N-[3-[4-(2-nitroimidazol-1-yl)butoxy]phenyl]pyrimidin-2-amine
CID 172469167
Tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate
CID 44538700

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate (CID 70666707) is [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OCCCn4ccnc4)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is AFTAAZRYRQGIAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-20(21-6-7-21)38-30(36)33-23-10-8-22(9-11-23)29-28(31)26-13-12-25(18-27(26)35(29)24-4-2-5-24)37-17-3-15-34-16-14-32-19-34/h8-14,16,18-21,24H,2-7,15,17,31H2,1H3,(H,33,36)/t20-/m1/s1.
What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?
[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70666707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).