(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide

C36H39N7O2 — CID 23648244

IUPAC(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
InChIInChI=1S/C36H39N7O2/c1-45-28-15-12-24(13-16-28)23-43-34(17-14-25-21-38-31-10-4-2-8-29(25)31)41-42-35(43)33(40-36(44)26-7-6-18-37-20-26)19-27-22-39-32-11-5-3-9-30(27)32/h2-5,8-13,15-16,21-22,26,33,37-39H,6-7,14,17-20,23H2,1H3,(H,40,44)/t26-,33+/m0/s1
InChIKeyFABXLMBOGKCWFI-OOOSNSGVSA-N
MW601.76 g/mol
LogP5.48
Rot. Bonds11

About (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide

(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide (PubChem CID 23648244) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide
PubChem CID23648244
Molecular FormulaC36H39N7O2
Molecular Weight601.76 g/mol
Exact Mass601.32
IUPAC Name(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
InChIInChI=1S/C36H39N7O2/c1-45-28-15-12-24(13-16-28)23-43-34(17-14-25-21-38-31-10-4-2-8-29(25)31)41-42-35(43)33(40-36(44)26-7-6-18-37-20-26)19-27-22-39-32-11-5-3-9-30(27)32/h2-5,8-13,15-16,21-22,26,33,37-39H,6-7,14,17-20,23H2,1H3,(H,40,44)/t26-,33+/m0/s1
InChIKeyFABXLMBOGKCWFI-OOOSNSGVSA-N
XLogP5.48
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide (CID 23648244) is (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1.
What is the InChIKey of (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
The InChIKey is FABXLMBOGKCWFI-OOOSNSGVSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-45-28-15-12-24(13-16-28)23-43-34(17-14-25-21-38-31-10-4-2-8-29(25)31)41-42-35(43)33(40-36(44)26-7-6-18-37-20-26)19-27-22-39-32-11-5-3-9-30(27)32/h2-5,8-13,15-16,21-22,26,33,37-39H,6-7,14,17-20,23H2,1H3,(H,40,44)/t26-,33+/m0/s1.
What are the key properties of (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide has a molecular weight of 601.76 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 23648244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).