N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide

C36H44ClFN4O5 — CID 88584191

IUPACN-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide
SMILESC[C@@H]1CN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)C[C@H](C)O1
InChIInChI=1S/C36H44ClFN4O5/c1-22-16-41(17-23(2)47-22)26-14-27(21-46-28-10-8-24(20-43)9-11-28)42(18-26)35(44)13-25-12-31(37)33(15-32(25)38)39-36(45)30-19-40(3)34-7-5-4-6-29(30)34/h4-7,12,15,19-20,22-24,26-28H,8-11,13-14,16-18,21H2,1-3H3,(H,39,45)/t22-,23+,24?,26-,27-,28?/m0/s1
InChIKeyLINMMJMAVOVZSE-YLAJWERCSA-N
MW667.22 g/mol
LogP5.62
Rot. Bonds9

About N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide

N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide (PubChem CID 88584191) has the molecular formula C36H44ClFN4O5 and a molecular weight of 667.22 g/mol. Its IUPAC name is N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide
PubChem CID88584191
Molecular FormulaC36H44ClFN4O5
Molecular Weight667.22 g/mol
Exact Mass666.30
IUPAC NameN-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide
SMILESC[C@@H]1CN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)C[C@H](C)O1
InChIInChI=1S/C36H44ClFN4O5/c1-22-16-41(17-23(2)47-22)26-14-27(21-46-28-10-8-24(20-43)9-11-28)42(18-26)35(44)13-25-12-31(37)33(15-32(25)38)39-36(45)30-19-40(3)34-7-5-4-6-29(30)34/h4-7,12,15,19-20,22-24,26-28H,8-11,13-14,16-18,21H2,1-3H3,(H,39,45)/t22-,23+,24?,26-,27-,28?/m0/s1
InChIKeyLINMMJMAVOVZSE-YLAJWERCSA-N
XLogP5.62
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.22
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-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-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide?
The IUPAC name of N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide (CID 88584191) is N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide.
What is the SMILES notation for N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide?
The canonical SMILES for N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide is C[C@@H]1CN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)C[C@H](C)O1.
What is the InChIKey of N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide?
The InChIKey is LINMMJMAVOVZSE-YLAJWERCSA-N. The full InChI is InChI=1S/C36H44ClFN4O5/c1-22-16-41(17-23(2)47-22)26-14-27(21-46-28-10-8-24(20-43)9-11-28)42(18-26)35(44)13-25-12-31(37)33(15-32(25)38)39-36(45)30-19-40(3)34-7-5-4-6-29(30)34/h4-7,12,15,19-20,22-24,26-28H,8-11,13-14,16-18,21H2,1-3H3,(H,39,45)/t22-,23+,24?,26-,27-,28?/m0/s1.
What are the key properties of N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide?
N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide has a molecular weight of 667.22 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 88584191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).