5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

C16H17ClF3N3O3 — CID 68709266

IUPAC5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c(C(=O)N[C@@H]2CCNC2)[nH]c2ccc(Cl)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16ClN3O.C2HF3O2/c1-8-11-6-9(15)2-3-12(11)18-13(8)14(19)17-10-4-5-16-7-10;3-2(4,5)1(6)7/h2-3,6,10,16,18H,4-5,7H2,1H3,(H,17,19);(H,6,7)/t10-;/m1./s1
InChIKeyLSCNNKARKYNYMI-HNCPQSOCSA-N
MW391.78 g/mol
LogP2.85
Rot. Bonds2

About 5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68709266) has the molecular formula C16H17ClF3N3O3 and a molecular weight of 391.78 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68709266
Molecular FormulaC16H17ClF3N3O3
Molecular Weight391.78 g/mol
Exact Mass391.09
IUPAC Name5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c(C(=O)N[C@@H]2CCNC2)[nH]c2ccc(Cl)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16ClN3O.C2HF3O2/c1-8-11-6-9(15)2-3-12(11)18-13(8)14(19)17-10-4-5-16-7-10;3-2(4,5)1(6)7/h2-3,6,10,16,18H,4-5,7H2,1H3,(H,17,19);(H,6,7)/t10-;/m1./s1
InChIKeyLSCNNKARKYNYMI-HNCPQSOCSA-N
XLogP2.85
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 68709266) is 5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1c(C(=O)N[C@@H]2CCNC2)[nH]c2ccc(Cl)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LSCNNKARKYNYMI-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H16ClN3O.C2HF3O2/c1-8-11-6-9(15)2-3-12(11)18-13(8)14(19)17-10-4-5-16-7-10;3-2(4,5)1(6)7/h2-3,6,10,16,18H,4-5,7H2,1H3,(H,17,19);(H,6,7)/t10-;/m1./s1.
What are the key properties of 5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 391.78 g/mol, XLogP of 2.85, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68709266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).