methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate

C33H35BrN2O5 — CID 135018088

IUPACmethyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OC[C@@H](CBr)NC(=O)OCc3ccccc3)[nH]c2c1
InChIInChI=1S/C33H35BrN2O5/c1-39-32(37)24-16-17-26-28(18-24)36-31(30(26)23-12-6-3-7-13-23)27-14-8-9-15-29(27)40-21-25(19-34)35-33(38)41-20-22-10-4-2-5-11-22/h2,4-5,8-11,14-18,23,25,36H,3,6-7,12-13,19-21H2,1H3,(H,35,38)/t25-/m1/s1
InChIKeyCCFTXTVMAIWQOY-RUZDIDTESA-N
MW619.56 g/mol
LogP7.74
Rot. Bonds10

About methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate

methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate (PubChem CID 135018088) has the molecular formula C33H35BrN2O5 and a molecular weight of 619.56 g/mol. Its IUPAC name is methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate
PubChem CID135018088
Molecular FormulaC33H35BrN2O5
Molecular Weight619.56 g/mol
Exact Mass618.17
IUPAC Namemethyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OC[C@@H](CBr)NC(=O)OCc3ccccc3)[nH]c2c1
InChIInChI=1S/C33H35BrN2O5/c1-39-32(37)24-16-17-26-28(18-24)36-31(30(26)23-12-6-3-7-13-23)27-14-8-9-15-29(27)40-21-25(19-34)35-33(38)41-20-22-10-4-2-5-11-22/h2,4-5,8-11,14-18,23,25,36H,3,6-7,12-13,19-21H2,1H3,(H,35,38)/t25-/m1/s1
InChIKeyCCFTXTVMAIWQOY-RUZDIDTESA-N
XLogP7.74
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate (CID 135018088) is methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OC[C@@H](CBr)NC(=O)OCc3ccccc3)[nH]c2c1.
What is the InChIKey of methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate?
The InChIKey is CCFTXTVMAIWQOY-RUZDIDTESA-N. The full InChI is InChI=1S/C33H35BrN2O5/c1-39-32(37)24-16-17-26-28(18-24)36-31(30(26)23-12-6-3-7-13-23)27-14-8-9-15-29(27)40-21-25(19-34)35-33(38)41-20-22-10-4-2-5-11-22/h2,4-5,8-11,14-18,23,25,36H,3,6-7,12-13,19-21H2,1H3,(H,35,38)/t25-/m1/s1.
What are the key properties of methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate?
methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate has a molecular weight of 619.56 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate is sourced from PubChem (CID 135018088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).