N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid

C38H46ClN3O7 — CID 143503241

IUPACN-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid
SMILESC=C/C(Cl)=C\C(=C)CNC(=O)c1cn(CCCN2C3CCC2CC(CC(=O)c2ccccc2)C3)c2c(OC)cccc12.CO.O=CC(=O)O
InChIInChI=1S/C35H40ClN3O3.C2H2O3.CH4O/c1-4-27(36)18-24(2)22-37-35(41)31-23-38(34-30(31)12-8-13-33(34)42-3)16-9-17-39-28-14-15-29(39)20-25(19-28)21-32(40)26-10-6-5-7-11-26;3-1-2(4)5;1-2/h4-8,10-13,18,23,25,28-29H,1-2,9,14-17,19-22H2,3H3,(H,37,41);1H,(H,4,5);2H,1H3/b27-18+;;
InChIKeyACSLEFKQVUQUGT-FDTNUAQMSA-N
MW692.25 g/mol
LogP6.03
Rot. Bonds14

About N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid

N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid (PubChem CID 143503241) has the molecular formula C38H46ClN3O7 and a molecular weight of 692.25 g/mol. Its IUPAC name is N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid.

Molecular Properties

Compound NameN-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid
PubChem CID143503241
Molecular FormulaC38H46ClN3O7
Molecular Weight692.25 g/mol
Exact Mass691.30
IUPAC NameN-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid
SMILESC=C/C(Cl)=C\C(=C)CNC(=O)c1cn(CCCN2C3CCC2CC(CC(=O)c2ccccc2)C3)c2c(OC)cccc12.CO.O=CC(=O)O
InChIInChI=1S/C35H40ClN3O3.C2H2O3.CH4O/c1-4-27(36)18-24(2)22-37-35(41)31-23-38(34-30(31)12-8-13-33(34)42-3)16-9-17-39-28-14-15-29(39)20-25(19-28)21-32(40)26-10-6-5-7-11-26;3-1-2(4)5;1-2/h4-8,10-13,18,23,25,28-29H,1-2,9,14-17,19-22H2,3H3,(H,37,41);1H,(H,4,5);2H,1H3/b27-18+;;
InChIKeyACSLEFKQVUQUGT-FDTNUAQMSA-N
XLogP6.03
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.25
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid?
The IUPAC name of N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid (CID 143503241) is N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid.
What is the SMILES notation for N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid?
The canonical SMILES for N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid is C=C/C(Cl)=C\C(=C)CNC(=O)c1cn(CCCN2C3CCC2CC(CC(=O)c2ccccc2)C3)c2c(OC)cccc12.CO.O=CC(=O)O.
What is the InChIKey of N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid?
The InChIKey is ACSLEFKQVUQUGT-FDTNUAQMSA-N. The full InChI is InChI=1S/C35H40ClN3O3.C2H2O3.CH4O/c1-4-27(36)18-24(2)22-37-35(41)31-23-38(34-30(31)12-8-13-33(34)42-3)16-9-17-39-28-14-15-29(39)20-25(19-28)21-32(40)26-10-6-5-7-11-26;3-1-2(4)5;1-2/h4-8,10-13,18,23,25,28-29H,1-2,9,14-17,19-22H2,3H3,(H,37,41);1H,(H,4,5);2H,1H3/b27-18+;;.
What are the key properties of N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid?
N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid has a molecular weight of 692.25 g/mol, XLogP of 6.03, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-7-methoxy-1-[3-(3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]indole-3-carboxamide;methanol;oxaldehydic acid is sourced from PubChem (CID 143503241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).