trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide

C31H37N5O2 — CID 58483729

IUPACtrans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CCCC[C@@H]2c2cccc(-c3cn[nH]n3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C31H37N5O2/c1-38-17-7-16-35-20-24(27-11-4-5-13-30(27)35)21-36(25-14-15-25)31(37)28-12-3-2-10-26(28)22-8-6-9-23(18-22)29-19-32-34-33-29/h4-6,8-9,11,13,18-20,25-26,28H,2-3,7,10,12,14-17,21H2,1H3,(H,32,33,34)/t26-,28+/m1/s1
InChIKeyUPQGKTUUJHXIPT-IAPPQJPRSA-N
MW511.67 g/mol
LogP5.93
Rot. Bonds10

About trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide

trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 58483729) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID58483729
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Nametrans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CCCC[C@@H]2c2cccc(-c3cn[nH]n3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C31H37N5O2/c1-38-17-7-16-35-20-24(27-11-4-5-13-30(27)35)21-36(25-14-15-25)31(37)28-12-3-2-10-26(28)22-8-6-9-23(18-22)29-19-32-34-33-29/h4-6,8-9,11,13,18-20,25-26,28H,2-3,7,10,12,14-17,21H2,1H3,(H,32,33,34)/t26-,28+/m1/s1
InChIKeyUPQGKTUUJHXIPT-IAPPQJPRSA-N
XLogP5.93
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.93
H-Bond Donors ≤ 51
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 trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide (CID 58483729) is trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CCCC[C@@H]2c2cccc(-c3cn[nH]n3)c2)C2CC2)c2ccccc21.
What is the InChIKey of trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is UPQGKTUUJHXIPT-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-38-17-7-16-35-20-24(27-11-4-5-13-30(27)35)21-36(25-14-15-25)31(37)28-12-3-2-10-26(28)22-8-6-9-23(18-22)29-19-32-34-33-29/h4-6,8-9,11,13,18-20,25-26,28H,2-3,7,10,12,14-17,21H2,1H3,(H,32,33,34)/t26-,28+/m1/s1.
What are the key properties of trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide?
trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-2-[3-(2H-triazol-4-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58483729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).