N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C21H37N3O — CID 167348549

IUPACN-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCC1CCCNC1C(NC(=O)C1CC2CCCC(C)C2N1)C1CC1
InChIInChI=1S/C21H37N3O/c1-3-14-8-5-11-22-19(14)20(15-9-10-15)24-21(25)17-12-16-7-4-6-13(2)18(16)23-17/h13-20,22-23H,3-12H2,1-2H3,(H,24,25)
InChIKeySWBXFXKOTZALFX-UHFFFAOYSA-N
MW347.55 g/mol
LogP2.83
Rot. Bonds5

About N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167348549) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167348549
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC NameN-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCC1CCCNC1C(NC(=O)C1CC2CCCC(C)C2N1)C1CC1
InChIInChI=1S/C21H37N3O/c1-3-14-8-5-11-22-19(14)20(15-9-10-15)24-21(25)17-12-16-7-4-6-13(2)18(16)23-17/h13-20,22-23H,3-12H2,1-2H3,(H,24,25)
InChIKeySWBXFXKOTZALFX-UHFFFAOYSA-N
XLogP2.83
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167348549) is N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CCC1CCCNC1C(NC(=O)C1CC2CCCC(C)C2N1)C1CC1.
What is the InChIKey of N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is SWBXFXKOTZALFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O/c1-3-14-8-5-11-22-19(14)20(15-9-10-15)24-21(25)17-12-16-7-4-6-13(2)18(16)23-17/h13-20,22-23H,3-12H2,1-2H3,(H,24,25).
What are the key properties of N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 347.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167348549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).