N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide

C37H47FN4O6 — CID 88584175

IUPACN-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide
SMILESCO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(C)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)C[C@H]1OC
InChIInChI=1S/C37H47FN4O6/c1-23-13-25(31(38)16-32(23)39-37(45)30-18-40(2)33-8-6-5-7-29(30)33)14-36(44)42-17-26(41-19-34(46-3)35(20-41)47-4)15-27(42)22-48-28-11-9-24(21-43)10-12-28/h5-8,13,16,18,21,24,26-28,34-35H,9-12,14-15,17,19-20,22H2,1-4H3,(H,39,45)/t24?,26-,27-,28?,34-,35+/m0/s1
InChIKeyLISIAQTXJUCKRX-VENWWZSRSA-N
MW662.80 g/mol
LogP4.51
Rot. Bonds11

About N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide

N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide (PubChem CID 88584175) has the molecular formula C37H47FN4O6 and a molecular weight of 662.80 g/mol. Its IUPAC name is N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide
PubChem CID88584175
Molecular FormulaC37H47FN4O6
Molecular Weight662.80 g/mol
Exact Mass662.35
IUPAC NameN-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide
SMILESCO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(C)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)C[C@H]1OC
InChIInChI=1S/C37H47FN4O6/c1-23-13-25(31(38)16-32(23)39-37(45)30-18-40(2)33-8-6-5-7-29(30)33)14-36(44)42-17-26(41-19-34(46-3)35(20-41)47-4)15-27(42)22-48-28-11-9-24(21-43)10-12-28/h5-8,13,16,18,21,24,26-28,34-35H,9-12,14-15,17,19-20,22H2,1-4H3,(H,39,45)/t24?,26-,27-,28?,34-,35+/m0/s1
InChIKeyLISIAQTXJUCKRX-VENWWZSRSA-N
XLogP4.51
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide?
The IUPAC name of N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide (CID 88584175) is N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide.
What is the SMILES notation for N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide?
The canonical SMILES for N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide is CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(C)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)C[C@H]1OC.
What is the InChIKey of N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide?
The InChIKey is LISIAQTXJUCKRX-VENWWZSRSA-N. The full InChI is InChI=1S/C37H47FN4O6/c1-23-13-25(31(38)16-32(23)39-37(45)30-18-40(2)33-8-6-5-7-29(30)33)14-36(44)42-17-26(41-19-34(46-3)35(20-41)47-4)15-27(42)22-48-28-11-9-24(21-43)10-12-28/h5-8,13,16,18,21,24,26-28,34-35H,9-12,14-15,17,19-20,22H2,1-4H3,(H,39,45)/t24?,26-,27-,28?,34-,35+/m0/s1.
What are the key properties of N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide?
N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide has a molecular weight of 662.80 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 88584175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).