N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C21H30Cl2N2O2 — CID 119320203

IUPACN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1(c2ccccc2Cl)CCOCC1)C1CC2CCCCC2N1
InChIInChI=1S/C21H29ClN2O2.ClH/c22-17-7-3-2-6-16(17)21(9-11-26-12-10-21)14-23-20(25)19-13-15-5-1-4-8-18(15)24-19;/h2-3,6-7,15,18-19,24H,1,4-5,8-14H2,(H,23,25);1H
InChIKeyMGTVSKHEWBTKGG-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.85
Rot. Bonds4

About N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119320203) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119320203
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1(c2ccccc2Cl)CCOCC1)C1CC2CCCCC2N1
InChIInChI=1S/C21H29ClN2O2.ClH/c22-17-7-3-2-6-16(17)21(9-11-26-12-10-21)14-23-20(25)19-13-15-5-1-4-8-18(15)24-19;/h2-3,6-7,15,18-19,24H,1,4-5,8-14H2,(H,23,25);1H
InChIKeyMGTVSKHEWBTKGG-UHFFFAOYSA-N
XLogP3.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(2S)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95348749
(2R)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95348750
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119303787
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,3-thiazolidine-4-carboxamide
CID 119320200
N-[(4-piperidin-1-yloxan-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119886702
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119849610
N-[(3-hydroxyoxolan-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106101406
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119320209
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-methoxypropanamide;hydrochloride
CID 120989233
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119268173
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decane-6-carboxamide
CID 154868234
3-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]butanamide;hydrochloride
CID 119777768

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119320203) is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCC1(c2ccccc2Cl)CCOCC1)C1CC2CCCCC2N1.
What is the InChIKey of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is MGTVSKHEWBTKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2.ClH/c22-17-7-3-2-6-16(17)21(9-11-26-12-10-21)14-23-20(25)19-13-15-5-1-4-8-18(15)24-19;/h2-3,6-7,15,18-19,24H,1,4-5,8-14H2,(H,23,25);1H.
What are the key properties of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 413.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119320203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).