methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C30H33ClFN3O5 — CID 58778568

IUPACmethyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)c3c[nH]c4ccccc34)c(Cl)c2)CC1
InChIInChI=1S/C30H33ClFN3O5/c1-39-30(38)19-7-9-22(10-8-19)40-17-21-14-20(32)16-35(21)28(36)13-18-6-11-27(25(31)12-18)34-29(37)24-15-33-26-5-3-2-4-23(24)26/h2-6,11-12,15,19-22,33H,7-10,13-14,16-17H2,1H3,(H,34,37)/t19?,20-,21-,22?/m0/s1
InChIKeySMCJRXIXQPSIMT-INAZGPRKSA-N
MW570.06 g/mol
LogP5.30
Rot. Bonds8

About methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58778568) has the molecular formula C30H33ClFN3O5 and a molecular weight of 570.06 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID58778568
Molecular FormulaC30H33ClFN3O5
Molecular Weight570.06 g/mol
Exact Mass569.21
IUPAC Namemethyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)c3c[nH]c4ccccc34)c(Cl)c2)CC1
InChIInChI=1S/C30H33ClFN3O5/c1-39-30(38)19-7-9-22(10-8-19)40-17-21-14-20(32)16-35(21)28(36)13-18-6-11-27(25(31)12-18)34-29(37)24-15-33-26-5-3-2-4-23(24)26/h2-6,11-12,15,19-22,33H,7-10,13-14,16-17H2,1H3,(H,34,37)/t19?,20-,21-,22?/m0/s1
InChIKeySMCJRXIXQPSIMT-INAZGPRKSA-N
XLogP5.30
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58778568) is methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)c3c[nH]c4ccccc34)c(Cl)c2)CC1.
What is the InChIKey of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is SMCJRXIXQPSIMT-INAZGPRKSA-N. The full InChI is InChI=1S/C30H33ClFN3O5/c1-39-30(38)19-7-9-22(10-8-19)40-17-21-14-20(32)16-35(21)28(36)13-18-6-11-27(25(31)12-18)34-29(37)24-15-33-26-5-3-2-4-23(24)26/h2-6,11-12,15,19-22,33H,7-10,13-14,16-17H2,1H3,(H,34,37)/t19?,20-,21-,22?/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 570.06 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).