2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide

C19H22N4O2 — CID 121294025

IUPAC2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
SMILESC#CC(=O)NC1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C19H22N4O2/c1-4-16(24)22-13-6-5-9-23(10-13)15-8-7-14(19(20)25)18-17(15)11(2)12(3)21-18/h1,7-8,13,21H,5-6,9-10H2,2-3H3,(H2,20,25)(H,22,24)
InChIKeyKOPOYDUMMWHQPD-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.60
Rot. Bonds3

About 2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide

2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide (PubChem CID 121294025) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
PubChem CID121294025
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
SMILESC#CC(=O)NC1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C19H22N4O2/c1-4-16(24)22-13-6-5-9-23(10-13)15-8-7-14(19(20)25)18-17(15)11(2)12(3)21-18/h1,7-8,13,21H,5-6,9-10H2,2-3H3,(H2,20,25)(H,22,24)
InChIKeyKOPOYDUMMWHQPD-UHFFFAOYSA-N
XLogP1.60
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
CID 121294036
4-[3-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 130416260
1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide
CID 146896327
4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121293852
benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 121300339
2,3-dimethyl-4-[(1-prop-2-ynoylpiperidin-4-yl)amino]-1H-indole-7-carboxamide
CID 121294051
tert-butyl N-[1-(7-carbamoyl-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 170639735
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide
CID 147779324
4-[(3R)-3-acetamidopiperidin-1-yl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 59375108
2,3-dimethyl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121293848
2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121294112

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
The IUPAC name of 2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide (CID 121294025) is 2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide is C#CC(=O)NC1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
The InChIKey is KOPOYDUMMWHQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-4-16(24)22-13-6-5-9-23(10-13)15-8-7-14(19(20)25)18-17(15)11(2)12(3)21-18/h1,7-8,13,21H,5-6,9-10H2,2-3H3,(H2,20,25)(H,22,24).
What are the key properties of 2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide?
2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 121294025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).