2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide

C18H22N4O2 — CID 121294112

IUPAC2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C18H22N4O2/c1-4-15(23)22-8-7-12(9-22)21-14-6-5-13(18(19)24)17-16(14)10(2)11(3)20-17/h4-6,12,20-21H,1,7-9H2,2-3H3,(H2,19,24)/t12-/m1/s1
InChIKeyRCXJYPLURGYACL-GFCCVEGCSA-N
MW326.40 g/mol
LogP2.08
Rot. Bonds4

About 2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide

2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide (PubChem CID 121294112) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
PubChem CID121294112
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C18H22N4O2/c1-4-15(23)22-8-7-12(9-22)21-14-6-5-13(18(19)24)17-16(14)10(2)11(3)20-17/h4-6,12,20-21H,1,7-9H2,2-3H3,(H2,19,24)/t12-/m1/s1
InChIKeyRCXJYPLURGYACL-GFCCVEGCSA-N
XLogP2.08
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide?
The IUPAC name of 2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide (CID 121294112) is 2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide.
What is the SMILES notation for 2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide?
The canonical SMILES for 2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide is C=CC(=O)N1CC[C@@H](Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide?
The InChIKey is RCXJYPLURGYACL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-15(23)22-8-7-12(9-22)21-14-6-5-13(18(19)24)17-16(14)10(2)11(3)20-17/h4-6,12,20-21H,1,7-9H2,2-3H3,(H2,19,24)/t12-/m1/s1.
What are the key properties of 2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide?
2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide is sourced from PubChem (CID 121294112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).