N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide

C17H24N2O — CID 57126208

IUPACN-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide
SMILESCCCN1C[C@H](C)[C@H]2c3c(cccc3NC=O)CCC21
InChIInChI=1S/C17H24N2O/c1-3-9-19-10-12(2)16-15(19)8-7-13-5-4-6-14(17(13)16)18-11-20/h4-6,11-12,15-16H,3,7-10H2,1-2H3,(H,18,20)/t12-,15?,16+/m0/s1
InChIKeyYNVHVBWSXILXQA-ZDKIRESNSA-N
MW272.39 g/mol
LogP3.02
Rot. Bonds4

About N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide

N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide (PubChem CID 57126208) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide.

Molecular Properties

Compound NameN-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide
PubChem CID57126208
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide
SMILESCCCN1C[C@H](C)[C@H]2c3c(cccc3NC=O)CCC21
InChIInChI=1S/C17H24N2O/c1-3-9-19-10-12(2)16-15(19)8-7-13-5-4-6-14(17(13)16)18-11-20/h4-6,11-12,15-16H,3,7-10H2,1-2H3,(H,18,20)/t12-,15?,16+/m0/s1
InChIKeyYNVHVBWSXILXQA-ZDKIRESNSA-N
XLogP3.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide?
The IUPAC name of N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide (CID 57126208) is N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide.
What is the SMILES notation for N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide?
The canonical SMILES for N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide is CCCN1C[C@H](C)[C@H]2c3c(cccc3NC=O)CCC21.
What is the InChIKey of N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide?
The InChIKey is YNVHVBWSXILXQA-ZDKIRESNSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-9-19-10-12(2)16-15(19)8-7-13-5-4-6-14(17(13)16)18-11-20/h4-6,11-12,15-16H,3,7-10H2,1-2H3,(H,18,20)/t12-,15?,16+/m0/s1.
What are the key properties of N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide?
N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide has a molecular weight of 272.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl]formamide is sourced from PubChem (CID 57126208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).