[3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde

C46H44N8O4 — CID 157479756

IUPAC[3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde
SMILESCN(C)Cc1c[nH]c2cc(CO)ccc12.COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1.N#CCc1c[nH]c2cc(CO)ccc12.O=Cc1cccnc1
InChIInChI=1S/C17H13N3O.C12H16N2O.C11H10N2O.C6H5NO/c1-21-14-4-5-15-16(11-20-17(15)8-14)13(9-18)7-12-3-2-6-19-10-12;1-14(2)7-10-6-13-12-5-9(8-15)3-4-11(10)12;12-4-3-9-6-13-11-5-8(7-14)1-2-10(9)11;8-5-6-2-1-3-7-4-6/h2-8,10-11,20H,1H3;3-6,13,15H,7-8H2,1-2H3;1-2,5-6,13-14H,3,7H2;1-5H/b13-7+;;;
InChIKeyBWAJPRHZRQWHRP-COBFFHJSSA-N
MW772.91 g/mol
LogP7.98
Rot. Bonds9

About [3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde

[3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde (PubChem CID 157479756) has the molecular formula C46H44N8O4 and a molecular weight of 772.91 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde
PubChem CID157479756
Molecular FormulaC46H44N8O4
Molecular Weight772.91 g/mol
Exact Mass772.35
IUPAC Name[3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde
SMILESCN(C)Cc1c[nH]c2cc(CO)ccc12.COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1.N#CCc1c[nH]c2cc(CO)ccc12.O=Cc1cccnc1
InChIInChI=1S/C17H13N3O.C12H16N2O.C11H10N2O.C6H5NO/c1-21-14-4-5-15-16(11-20-17(15)8-14)13(9-18)7-12-3-2-6-19-10-12;1-14(2)7-10-6-13-12-5-9(8-15)3-4-11(10)12;12-4-3-9-6-13-11-5-8(7-14)1-2-10(9)11;8-5-6-2-1-3-7-4-6/h2-8,10-11,20H,1H3;3-6,13,15H,7-8H2,1-2H3;1-2,5-6,13-14H,3,7H2;1-5H/b13-7+;;;
InChIKeyBWAJPRHZRQWHRP-COBFFHJSSA-N
XLogP7.98
TPSA190.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 57.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate
CID 90769301
[3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate
CID 171787551
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 135519711
3-pyridin-3-yl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile
CID 75306329
(E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
CID 67514149
2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile
CID 19837019
2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile
CID 123360461
2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 75305823
3-(6-methoxy-1H-indol-3-yl)propanenitrile
CID 82491461
2-[3-[(dimethylamino)methyl]-1H-indol-5-yl]acetonitrile
CID 170886401
6-methoxy-N-methyl-N-(2-pyridin-4-ylethyl)-1H-indole-3-carboxamide
CID 113206552
(Z)-2-(4-cyclopentyloxy-5-methoxy-2-pyridinyl)-3-pyridin-3-ylprop-2-enenitrile
CID 15434437

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde?
The IUPAC name of [3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde (CID 157479756) is [3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde.
What is the SMILES notation for [3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde?
The canonical SMILES for [3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde is CN(C)Cc1c[nH]c2cc(CO)ccc12.COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1.N#CCc1c[nH]c2cc(CO)ccc12.O=Cc1cccnc1.
What is the InChIKey of [3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde?
The InChIKey is BWAJPRHZRQWHRP-COBFFHJSSA-N. The full InChI is InChI=1S/C17H13N3O.C12H16N2O.C11H10N2O.C6H5NO/c1-21-14-4-5-15-16(11-20-17(15)8-14)13(9-18)7-12-3-2-6-19-10-12;1-14(2)7-10-6-13-12-5-9(8-15)3-4-11(10)12;12-4-3-9-6-13-11-5-8(7-14)1-2-10(9)11;8-5-6-2-1-3-7-4-6/h2-8,10-11,20H,1H3;3-6,13,15H,7-8H2,1-2H3;1-2,5-6,13-14H,3,7H2;1-5H/b13-7+;;;.
What are the key properties of [3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde?
[3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde has a molecular weight of 772.91 g/mol, XLogP of 7.98, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-1H-indol-6-yl]methanol;2-[6-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(6-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;pyridine-3-carbaldehyde is sourced from PubChem (CID 157479756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).