N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide

C37H48FN5O4 — CID 87065489

IUPACN-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide
SMILESCc1cc(CC(=O)N2C[C@@H](N3CCN(CCF)CC3)C[C@H]2COC2CCC(C=O)CC2)ccc1NC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C37H48FN5O4/c1-26-19-28(9-12-34(26)39-37(46)33-23-40(2)35-6-4-3-5-32(33)35)20-36(45)43-22-29(42-17-15-41(14-13-38)16-18-42)21-30(43)25-47-31-10-7-27(24-44)8-11-31/h3-6,9,12,19,23-24,27,29-31H,7-8,10-11,13-18,20-22,25H2,1-2H3,(H,39,46)/t27?,29-,30-,31?/m0/s1
InChIKeyUYJCWEDEUGEWDE-RYUHIQMOSA-N
MW645.82 g/mol
LogP4.61
Rot. Bonds11

About N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide

N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide (PubChem CID 87065489) has the molecular formula C37H48FN5O4 and a molecular weight of 645.82 g/mol. Its IUPAC name is N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide
PubChem CID87065489
Molecular FormulaC37H48FN5O4
Molecular Weight645.82 g/mol
Exact Mass645.37
IUPAC NameN-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide
SMILESCc1cc(CC(=O)N2C[C@@H](N3CCN(CCF)CC3)C[C@H]2COC2CCC(C=O)CC2)ccc1NC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C37H48FN5O4/c1-26-19-28(9-12-34(26)39-37(46)33-23-40(2)35-6-4-3-5-32(33)35)20-36(45)43-22-29(42-17-15-41(14-13-38)16-18-42)21-30(43)25-47-31-10-7-27(24-44)8-11-31/h3-6,9,12,19,23-24,27,29-31H,7-8,10-11,13-18,20-22,25H2,1-2H3,(H,39,46)/t27?,29-,30-,31?/m0/s1
InChIKeyUYJCWEDEUGEWDE-RYUHIQMOSA-N
XLogP4.61
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.82
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide?
The IUPAC name of N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide (CID 87065489) is N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide.
What is the SMILES notation for N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide?
The canonical SMILES for N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide is Cc1cc(CC(=O)N2C[C@@H](N3CCN(CCF)CC3)C[C@H]2COC2CCC(C=O)CC2)ccc1NC(=O)c1cn(C)c2ccccc12.
What is the InChIKey of N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide?
The InChIKey is UYJCWEDEUGEWDE-RYUHIQMOSA-N. The full InChI is InChI=1S/C37H48FN5O4/c1-26-19-28(9-12-34(26)39-37(46)33-23-40(2)35-6-4-3-5-32(33)35)20-36(45)43-22-29(42-17-15-41(14-13-38)16-18-42)21-30(43)25-47-31-10-7-27(24-44)8-11-31/h3-6,9,12,19,23-24,27,29-31H,7-8,10-11,13-18,20-22,25H2,1-2H3,(H,39,46)/t27?,29-,30-,31?/m0/s1.
What are the key properties of N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide?
N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide has a molecular weight of 645.82 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylphenyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 87065489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).