[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone

C21H27F2N3O2 — CID 119486758

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
SMILESNCC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C21H27F2N3O2/c22-15-5-6-16(17(23)10-15)20(27)26-18-4-2-1-3-14(18)9-19(26)21(28)25-8-7-13(11-24)12-25/h5-6,10,13-14,18-19H,1-4,7-9,11-12,24H2
InChIKeyAQNMWDZAPKCEMJ-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.55
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone (PubChem CID 119486758) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
PubChem CID119486758
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
SMILESNCC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C21H27F2N3O2/c22-15-5-6-16(17(23)10-15)20(27)26-18-4-2-1-3-14(18)9-19(26)21(28)25-8-7-13(11-24)12-25/h5-6,10,13-14,18-19H,1-4,7-9,11-12,24H2
InChIKeyAQNMWDZAPKCEMJ-UHFFFAOYSA-N
XLogP2.55
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119376379
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride
CID 119485168
(2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 100853985
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone;hydrochloride
CID 119465009
N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119997928
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119389835
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119389834
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731267
1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119428559
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
[4-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63398395

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone (CID 119486758) is [3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone is NCC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone?
The InChIKey is AQNMWDZAPKCEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c22-15-5-6-16(17(23)10-15)20(27)26-18-4-2-1-3-14(18)9-19(26)21(28)25-8-7-13(11-24)12-25/h5-6,10,13-14,18-19H,1-4,7-9,11-12,24H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone has a molecular weight of 391.46 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone is sourced from PubChem (CID 119486758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).