(3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate

C25H29ClN2O3 — CID 171349897

IUPAC(3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate
SMILESCC(=O)N1c2ccc(NC(=O)OCc3cccc(Cl)c3)cc2C2(CCCCC2)C1(C)C
InChIInChI=1S/C25H29ClN2O3/c1-17(29)28-22-11-10-20(27-23(30)31-16-18-8-7-9-19(26)14-18)15-21(22)25(24(28,2)3)12-5-4-6-13-25/h7-11,14-15H,4-6,12-13,16H2,1-3H3,(H,27,30)
InChIKeyMPKRDHKKGAKRPV-UHFFFAOYSA-N
MW440.97 g/mol
LogP6.44
Rot. Bonds3

About (3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate

(3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate (PubChem CID 171349897) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate
PubChem CID171349897
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name(3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate
SMILESCC(=O)N1c2ccc(NC(=O)OCc3cccc(Cl)c3)cc2C2(CCCCC2)C1(C)C
InChIInChI=1S/C25H29ClN2O3/c1-17(29)28-22-11-10-20(27-23(30)31-16-18-8-7-9-19(26)14-18)15-21(22)25(24(28,2)3)12-5-4-6-13-25/h7-11,14-15H,4-6,12-13,16H2,1-3H3,(H,27,30)
InChIKeyMPKRDHKKGAKRPV-UHFFFAOYSA-N
XLogP6.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate?
The IUPAC name of (3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate (CID 171349897) is (3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate is CC(=O)N1c2ccc(NC(=O)OCc3cccc(Cl)c3)cc2C2(CCCCC2)C1(C)C.
What is the InChIKey of (3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate?
The InChIKey is MPKRDHKKGAKRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-17(29)28-22-11-10-20(27-23(30)31-16-18-8-7-9-19(26)14-18)15-21(22)25(24(28,2)3)12-5-4-6-13-25/h7-11,14-15H,4-6,12-13,16H2,1-3H3,(H,27,30).
What are the key properties of (3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate?
(3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate has a molecular weight of 440.97 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate is sourced from PubChem (CID 171349897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).