4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide

C21H26N4O2 — CID 121293852

IUPAC4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N(C)C1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C21H26N4O2/c1-5-7-18(26)24(4)15-8-6-11-25(12-15)17-10-9-16(21(22)27)20-19(17)13(2)14(3)23-20/h9-10,15,23H,6,8,11-12H2,1-4H3,(H2,22,27)
InChIKeyDCZXAMORTBELSE-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.33
Rot. Bonds3

About 4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide

4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide (PubChem CID 121293852) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
PubChem CID121293852
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N(C)C1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C21H26N4O2/c1-5-7-18(26)24(4)15-8-6-11-25(12-15)17-10-9-16(21(22)27)20-19(17)13(2)14(3)23-20/h9-10,15,23H,6,8,11-12H2,1-4H3,(H2,22,27)
InChIKeyDCZXAMORTBELSE-UHFFFAOYSA-N
XLogP2.33
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 130416260
2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
CID 121294025
2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
CID 121294036
4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842054
2,3-dimethyl-4-(1-prop-2-enoylpyrrolidin-3-yl)-1H-indole-7-carboxamide
CID 121293914
tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 175593411
2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121294112
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
5-fluoro-2,3-dimethyl-4-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121294067
2,3-dimethyl-4-[(1-prop-2-ynoylpiperidin-4-yl)amino]-1H-indole-7-carboxamide
CID 121294051
7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide
CID 147779324
[[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate
CID 153325325

Frequently Asked Questions

What is the IUPAC name of 4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide?
The IUPAC name of 4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide (CID 121293852) is 4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide is CC#CC(=O)N(C)C1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide?
The InChIKey is DCZXAMORTBELSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-5-7-18(26)24(4)15-8-6-11-25(12-15)17-10-9-16(21(22)27)20-19(17)13(2)14(3)23-20/h9-10,15,23H,6,8,11-12H2,1-4H3,(H2,22,27).
What are the key properties of 4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide?
4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 121293852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).