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

C16H17ClF3N3O3 — CID 86608836

IUPAC5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@H]1CCNC1)c1cc2cc(Cl)ccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16ClN3O.C2HF3O2/c15-11-1-2-12-10(5-11)6-13(18-12)14(19)17-8-9-3-4-16-7-9;3-2(4,5)1(6)7/h1-2,5-6,9,16,18H,3-4,7-8H2,(H,17,19);(H,6,7)/t9-;/m0./s1
InChIKeyZMRSKZLTZUYPSW-FVGYRXGTSA-N
MW391.78 g/mol
LogP2.79
Rot. Bonds3

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

5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86608836) has the molecular formula C16H17ClF3N3O3 and a molecular weight of 391.78 g/mol. Its IUPAC name is 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86608836
Molecular FormulaC16H17ClF3N3O3
Molecular Weight391.78 g/mol
Exact Mass391.09
IUPAC Name5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@H]1CCNC1)c1cc2cc(Cl)ccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16ClN3O.C2HF3O2/c15-11-1-2-12-10(5-11)6-13(18-12)14(19)17-8-9-3-4-16-7-9;3-2(4,5)1(6)7/h1-2,5-6,9,16,18H,3-4,7-8H2,(H,17,19);(H,6,7)/t9-;/m0./s1
InChIKeyZMRSKZLTZUYPSW-FVGYRXGTSA-N
XLogP2.79
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 86608836) is 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@H]1CCNC1)c1cc2cc(Cl)ccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZMRSKZLTZUYPSW-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H16ClN3O.C2HF3O2/c15-11-1-2-12-10(5-11)6-13(18-12)14(19)17-8-9-3-4-16-7-9;3-2(4,5)1(6)7/h1-2,5-6,9,16,18H,3-4,7-8H2,(H,17,19);(H,6,7)/t9-;/m0./s1.
What are the key properties of 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 391.78 g/mol, XLogP of 2.79, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86608836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).