ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane

C34H42Cl2IN3O6 — CID 159101381

IUPACethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane
SMILESC.CCOC(=O)C1CCC(OC[C@@H]2C[C@H](OC)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccc(I)cc34)cc2Cl)CC1
InChIInChI=1S/C33H38Cl2IN3O6.CH4/c1-4-44-33(42)19-5-8-23(9-6-19)45-18-22-14-24(43-3)16-39(22)31(40)12-20-11-28(35)29(15-27(20)34)37-32(41)26-17-38(2)30-10-7-21(36)13-25(26)30;/h7,10-11,13,15,17,19,22-24H,4-6,8-9,12,14,16,18H2,1-3H3,(H,37,41);1H4/t19?,22-,23?,24-;/m0./s1
InChIKeyKDICFHIYCMLOFD-WPLYNINGSA-N
MW786.53 g/mol
LogP7.28
Rot. Bonds10

About ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane

ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane (PubChem CID 159101381) has the molecular formula C34H42Cl2IN3O6 and a molecular weight of 786.53 g/mol. Its IUPAC name is ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane.

Molecular Properties

Compound Nameethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane
PubChem CID159101381
Molecular FormulaC34H42Cl2IN3O6
Molecular Weight786.53 g/mol
Exact Mass785.15
IUPAC Nameethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane
SMILESC.CCOC(=O)C1CCC(OC[C@@H]2C[C@H](OC)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccc(I)cc34)cc2Cl)CC1
InChIInChI=1S/C33H38Cl2IN3O6.CH4/c1-4-44-33(42)19-5-8-23(9-6-19)45-18-22-14-24(43-3)16-39(22)31(40)12-20-11-28(35)29(15-27(20)34)37-32(41)26-17-38(2)30-10-7-21(36)13-25(26)30;/h7,10-11,13,15,17,19,22-24H,4-6,8-9,12,14,16,18H2,1-3H3,(H,37,41);1H4/t19?,22-,23?,24-;/m0./s1
InChIKeyKDICFHIYCMLOFD-WPLYNINGSA-N
XLogP7.28
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.53
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane?
The IUPAC name of ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane (CID 159101381) is ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane.
What is the SMILES notation for ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane?
The canonical SMILES for ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane is C.CCOC(=O)C1CCC(OC[C@@H]2C[C@H](OC)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccc(I)cc34)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane?
The InChIKey is KDICFHIYCMLOFD-WPLYNINGSA-N. The full InChI is InChI=1S/C33H38Cl2IN3O6.CH4/c1-4-44-33(42)19-5-8-23(9-6-19)45-18-22-14-24(43-3)16-39(22)31(40)12-20-11-28(35)29(15-27(20)34)37-32(41)26-17-38(2)30-10-7-21(36)13-25(26)30;/h7,10-11,13,15,17,19,22-24H,4-6,8-9,12,14,16,18H2,1-3H3,(H,37,41);1H4/t19?,22-,23?,24-;/m0./s1.
What are the key properties of ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane?
ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane has a molecular weight of 786.53 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane is sourced from PubChem (CID 159101381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).