N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide

C21H25N3O2 — CID 90328851

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)C1CNc2ccccc21
InChIInChI=1S/C21H25N3O2/c25-17(14-24-10-9-15-5-1-2-6-16(15)13-24)11-23-21(26)19-12-22-20-8-4-3-7-18(19)20/h1-8,17,19,22,25H,9-14H2,(H,23,26)/t17-,19?/m0/s1
InChIKeyOEFYGKJJQYSZJF-KKFHFHRHSA-N
MW351.45 g/mol
LogP1.73
Rot. Bonds5

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide (PubChem CID 90328851) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide
PubChem CID90328851
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)C1CNc2ccccc21
InChIInChI=1S/C21H25N3O2/c25-17(14-24-10-9-15-5-1-2-6-16(15)13-24)11-23-21(26)19-12-22-20-8-4-3-7-18(19)20/h1-8,17,19,22,25H,9-14H2,(H,23,26)/t17-,19?/m0/s1
InChIKeyOEFYGKJJQYSZJF-KKFHFHRHSA-N
XLogP1.73
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide (CID 90328851) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)C1CNc2ccccc21.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide?
The InChIKey is OEFYGKJJQYSZJF-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-17(14-24-10-9-15-5-1-2-6-16(15)13-24)11-23-21(26)19-12-22-20-8-4-3-7-18(19)20/h1-8,17,19,22,25H,9-14H2,(H,23,26)/t17-,19?/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-indole-3-carboxamide is sourced from PubChem (CID 90328851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).