methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate

C29H30BrFN2O5 — CID 177178813

IUPACmethyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(N(CC#Cc2cc3c(Br)cccc3n2CC2CC2)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C29H30BrFN2O5/c1-29(2,3)38-28(35)32(25-16-23(31)21(27(34)37-5)15-26(25)36-4)13-7-8-19-14-20-22(30)9-6-10-24(20)33(19)17-18-11-12-18/h6,9-10,14-16,18H,11-13,17H2,1-5H3
InChIKeyXCHTWPFQCYPLNB-UHFFFAOYSA-N
MW585.47 g/mol
LogP6.54
Rot. Bonds6

About methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate

methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate (PubChem CID 177178813) has the molecular formula C29H30BrFN2O5 and a molecular weight of 585.47 g/mol. Its IUPAC name is methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate
PubChem CID177178813
Molecular FormulaC29H30BrFN2O5
Molecular Weight585.47 g/mol
Exact Mass584.13
IUPAC Namemethyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(N(CC#Cc2cc3c(Br)cccc3n2CC2CC2)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C29H30BrFN2O5/c1-29(2,3)38-28(35)32(25-16-23(31)21(27(34)37-5)15-26(25)36-4)13-7-8-19-14-20-22(30)9-6-10-24(20)33(19)17-18-11-12-18/h6,9-10,14-16,18H,11-13,17H2,1-5H3
InChIKeyXCHTWPFQCYPLNB-UHFFFAOYSA-N
XLogP6.54
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate?
The IUPAC name of methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate (CID 177178813) is methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate.
What is the SMILES notation for methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate?
The canonical SMILES for methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate is COC(=O)c1cc(OC)c(N(CC#Cc2cc3c(Br)cccc3n2CC2CC2)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate?
The InChIKey is XCHTWPFQCYPLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrFN2O5/c1-29(2,3)38-28(35)32(25-16-23(31)21(27(34)37-5)15-26(25)36-4)13-7-8-19-14-20-22(30)9-6-10-24(20)33(19)17-18-11-12-18/h6,9-10,14-16,18H,11-13,17H2,1-5H3.
What are the key properties of methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate?
methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate has a molecular weight of 585.47 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate is sourced from PubChem (CID 177178813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).