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

C18H20N4O2 — CID 121294036

IUPAC2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
SMILESC#CC(=O)NC1CCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C18H20N4O2/c1-4-15(23)21-12-7-8-22(9-12)14-6-5-13(18(19)24)17-16(14)10(2)11(3)20-17/h1,5-6,12,20H,7-9H2,2-3H3,(H2,19,24)(H,21,23)
InChIKeyUSYTYMRGMZIHGC-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.21
Rot. Bonds3

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

2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide (PubChem CID 121294036) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
PubChem CID121294036
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
SMILESC#CC(=O)NC1CCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C18H20N4O2/c1-4-15(23)21-12-7-8-22(9-12)14-6-5-13(18(19)24)17-16(14)10(2)11(3)20-17/h1,5-6,12,20H,7-9H2,2-3H3,(H2,19,24)(H,21,23)
InChIKeyUSYTYMRGMZIHGC-UHFFFAOYSA-N
XLogP1.21
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.21
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)piperidin-1-yl]-1H-indole-7-carboxamide
CID 121294025
4-[3-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 130416260
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
2,3-dimethyl-4-[(1-prop-2-ynoylpiperidin-4-yl)amino]-1H-indole-7-carboxamide
CID 121294051
4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121293852
1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide
CID 146896327
2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121294112
2,3-dimethyl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121293848
benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 121300339
7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide
CID 147779324
tert-butyl N-[1-(7-carbamoyl-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 170639735
2,3-dimethyl-4-(1-prop-2-enoylpyrrolidin-3-yl)-1H-indole-7-carboxamide
CID 121293914

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
The IUPAC name of 2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide (CID 121294036) is 2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide is C#CC(=O)NC1CCN(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)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
The InChIKey is USYTYMRGMZIHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-15(23)21-12-7-8-22(9-12)14-6-5-13(18(19)24)17-16(14)10(2)11(3)20-17/h1,5-6,12,20H,7-9H2,2-3H3,(H2,19,24)(H,21,23).
What are the key properties of 2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 1.21, 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)pyrrolidin-1-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 121294036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).