1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide

C27H30N4O2 — CID 177288667

IUPAC1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide
SMILESC[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(N3CCOC(C)(C)C3)ccc21
InChIInChI=1S/C27H30N4O2/c1-19-16-27(19,17-28)31-23-11-10-22(30-12-13-33-26(2,3)18-30)14-20(23)15-24(31)25(32)29(4)21-8-6-5-7-9-21/h5-11,14-15,19H,12-13,16,18H2,1-4H3/t19-,27+/m0/s1
InChIKeyCUGAPNFIFGGQQJ-UZTOHYMASA-N
MW442.56 g/mol
LogP4.79
Rot. Bonds4

About 1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide

1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide (PubChem CID 177288667) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide
PubChem CID177288667
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide
SMILESC[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(N3CCOC(C)(C)C3)ccc21
InChIInChI=1S/C27H30N4O2/c1-19-16-27(19,17-28)31-23-11-10-22(30-12-13-33-26(2,3)18-30)14-20(23)15-24(31)25(32)29(4)21-8-6-5-7-9-21/h5-11,14-15,19H,12-13,16,18H2,1-4H3/t19-,27+/m0/s1
InChIKeyCUGAPNFIFGGQQJ-UZTOHYMASA-N
XLogP4.79
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide?
The IUPAC name of 1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide (CID 177288667) is 1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide?
The canonical SMILES for 1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide is C[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(N3CCOC(C)(C)C3)ccc21.
What is the InChIKey of 1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide?
The InChIKey is CUGAPNFIFGGQQJ-UZTOHYMASA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-16-27(19,17-28)31-23-11-10-22(30-12-13-33-26(2,3)18-30)14-20(23)15-24(31)25(32)29(4)21-8-6-5-7-9-21/h5-11,14-15,19H,12-13,16,18H2,1-4H3/t19-,27+/m0/s1.
What are the key properties of 1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide?
1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide is sourced from PubChem (CID 177288667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).