(1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H21N3O2 — CID 98208111

IUPAC(1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCNC(=O)Cn1ccc2ccc(NC(=O)[C@H]3C[C@H]4C=C[C@H]3C4)cc21
InChIInChI=1S/C19H21N3O2/c1-20-18(23)11-22-7-6-13-4-5-15(10-17(13)22)21-19(24)16-9-12-2-3-14(16)8-12/h2-7,10,12,14,16H,8-9,11H2,1H3,(H,20,23)(H,21,24)/t12-,14-,16-/m0/s1
InChIKeyPXPZYHYTWKQAQW-NOLJZWGESA-N
MW323.40 g/mol
LogP2.54
Rot. Bonds4

About (1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98208111) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98208111
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCNC(=O)Cn1ccc2ccc(NC(=O)[C@H]3C[C@H]4C=C[C@H]3C4)cc21
InChIInChI=1S/C19H21N3O2/c1-20-18(23)11-22-7-6-13-4-5-15(10-17(13)22)21-19(24)16-9-12-2-3-14(16)8-12/h2-7,10,12,14,16H,8-9,11H2,1H3,(H,20,23)(H,21,24)/t12-,14-,16-/m0/s1
InChIKeyPXPZYHYTWKQAQW-NOLJZWGESA-N
XLogP2.54
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98208111) is (1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CNC(=O)Cn1ccc2ccc(NC(=O)[C@H]3C[C@H]4C=C[C@H]3C4)cc21.
What is the InChIKey of (1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is PXPZYHYTWKQAQW-NOLJZWGESA-N. The full InChI is InChI=1S/C19H21N3O2/c1-20-18(23)11-22-7-6-13-4-5-15(10-17(13)22)21-19(24)16-9-12-2-3-14(16)8-12/h2-7,10,12,14,16H,8-9,11H2,1H3,(H,20,23)(H,21,24)/t12-,14-,16-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98208111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).