1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol

C38H44ClFN2O3 — CID 171566801

IUPAC1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol
SMILESCC/C=C\C(=C/C(Cl)=C(\C)OC)c1ccc(C(C)n2ccc3c(F)ccc(C(=O)NC4CC5(CCC5)C4)c32)cc1.OC=C1CC1
InChIInChI=1S/C34H38ClFN2O2.C4H6O/c1-5-6-8-26(19-30(35)23(3)40-4)25-11-9-24(10-12-25)22(2)38-18-15-28-31(36)14-13-29(32(28)38)33(39)37-27-20-34(21-27)16-7-17-34;5-3-4-1-2-4/h6,8-15,18-19,22,27H,5,7,16-17,20-21H2,1-4H3,(H,37,39);3,5H,1-2H2/b8-6-,26-19+,30-23-;
InChIKeyLGQXJAAZEBEGGH-VMLIUSRRSA-N
MW631.23 g/mol
LogP10.14
Rot. Bonds9

About 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol

1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol (PubChem CID 171566801) has the molecular formula C38H44ClFN2O3 and a molecular weight of 631.23 g/mol. Its IUPAC name is 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol.

Molecular Properties

Compound Name1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol
PubChem CID171566801
Molecular FormulaC38H44ClFN2O3
Molecular Weight631.23 g/mol
Exact Mass630.30
IUPAC Name1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol
SMILESCC/C=C\C(=C/C(Cl)=C(\C)OC)c1ccc(C(C)n2ccc3c(F)ccc(C(=O)NC4CC5(CCC5)C4)c32)cc1.OC=C1CC1
InChIInChI=1S/C34H38ClFN2O2.C4H6O/c1-5-6-8-26(19-30(35)23(3)40-4)25-11-9-24(10-12-25)22(2)38-18-15-28-31(36)14-13-29(32(28)38)33(39)37-27-20-34(21-27)16-7-17-34;5-3-4-1-2-4/h6,8-15,18-19,22,27H,5,7,16-17,20-21H2,1-4H3,(H,37,39);3,5H,1-2H2/b8-6-,26-19+,30-23-;
InChIKeyLGQXJAAZEBEGGH-VMLIUSRRSA-N
XLogP10.14
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.23
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol?
The IUPAC name of 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol (CID 171566801) is 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol.
What is the SMILES notation for 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol?
The canonical SMILES for 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol is CC/C=C\C(=C/C(Cl)=C(\C)OC)c1ccc(C(C)n2ccc3c(F)ccc(C(=O)NC4CC5(CCC5)C4)c32)cc1.OC=C1CC1.
What is the InChIKey of 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol?
The InChIKey is LGQXJAAZEBEGGH-VMLIUSRRSA-N. The full InChI is InChI=1S/C34H38ClFN2O2.C4H6O/c1-5-6-8-26(19-30(35)23(3)40-4)25-11-9-24(10-12-25)22(2)38-18-15-28-31(36)14-13-29(32(28)38)33(39)37-27-20-34(21-27)16-7-17-34;5-3-4-1-2-4/h6,8-15,18-19,22,27H,5,7,16-17,20-21H2,1-4H3,(H,37,39);3,5H,1-2H2/b8-6-,26-19+,30-23-;.
What are the key properties of 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol?
1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol has a molecular weight of 631.23 g/mol, XLogP of 10.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol is sourced from PubChem (CID 171566801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).