N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide

C27H30N4O3 — CID 170711300

IUPACN-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide
SMILESC/C=C/c1cc(-c2ccc3c(c2)N(C)C(=O)C3)ccc1C[C@@H](C#N)NC(=O)C1(OC)CN(C)C1
InChIInChI=1S/C27H30N4O3/c1-5-6-18-11-19(21-9-10-22-14-25(32)31(3)24(22)13-21)7-8-20(18)12-23(15-28)29-26(33)27(34-4)16-30(2)17-27/h5-11,13,23H,12,14,16-17H2,1-4H3,(H,29,33)/b6-5+/t23-/m0/s1
InChIKeyONYUJECPZJCFGQ-NFOSPISASA-N
MW458.56 g/mol
LogP2.79
Rot. Bonds7

About N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide

N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide (PubChem CID 170711300) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide
PubChem CID170711300
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide
SMILESC/C=C/c1cc(-c2ccc3c(c2)N(C)C(=O)C3)ccc1C[C@@H](C#N)NC(=O)C1(OC)CN(C)C1
InChIInChI=1S/C27H30N4O3/c1-5-6-18-11-19(21-9-10-22-14-25(32)31(3)24(22)13-21)7-8-20(18)12-23(15-28)29-26(33)27(34-4)16-30(2)17-27/h5-11,13,23H,12,14,16-17H2,1-4H3,(H,29,33)/b6-5+/t23-/m0/s1
InChIKeyONYUJECPZJCFGQ-NFOSPISASA-N
XLogP2.79
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide (CID 170711300) is N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide is C/C=C/c1cc(-c2ccc3c(c2)N(C)C(=O)C3)ccc1C[C@@H](C#N)NC(=O)C1(OC)CN(C)C1.
What is the InChIKey of N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide?
The InChIKey is ONYUJECPZJCFGQ-NFOSPISASA-N. The full InChI is InChI=1S/C27H30N4O3/c1-5-6-18-11-19(21-9-10-22-14-25(32)31(3)24(22)13-21)7-8-20(18)12-23(15-28)29-26(33)27(34-4)16-30(2)17-27/h5-11,13,23H,12,14,16-17H2,1-4H3,(H,29,33)/b6-5+/t23-/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide?
N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)-2-[(E)-prop-1-enyl]phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 170711300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).