2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid

C24H26N2O6 — CID 155095118

IUPAC2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1[C@H](C)C1OCC(NC(=O)OCc2ccccc2)CO1
InChIInChI=1S/C24H26N2O6/c1-15-21(22(27)28)19-10-6-7-11-20(19)26(15)16(2)23-30-13-18(14-31-23)25-24(29)32-12-17-8-4-3-5-9-17/h3-11,16,18,23H,12-14H2,1-2H3,(H,25,29)(H,27,28)/t16-,18?,23?/m1/s1
InChIKeyDBFRRCIBPQNZRZ-NEAIJXHWSA-N
MW438.48 g/mol
LogP3.88
Rot. Bonds6

About 2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid

2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid (PubChem CID 155095118) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid
PubChem CID155095118
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1[C@H](C)C1OCC(NC(=O)OCc2ccccc2)CO1
InChIInChI=1S/C24H26N2O6/c1-15-21(22(27)28)19-10-6-7-11-20(19)26(15)16(2)23-30-13-18(14-31-23)25-24(29)32-12-17-8-4-3-5-9-17/h3-11,16,18,23H,12-14H2,1-2H3,(H,25,29)(H,27,28)/t16-,18?,23?/m1/s1
InChIKeyDBFRRCIBPQNZRZ-NEAIJXHWSA-N
XLogP3.88
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid (CID 155095118) is 2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid is Cc1c(C(=O)O)c2ccccc2n1[C@H](C)C1OCC(NC(=O)OCc2ccccc2)CO1.
What is the InChIKey of 2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid?
The InChIKey is DBFRRCIBPQNZRZ-NEAIJXHWSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-15-21(22(27)28)19-10-6-7-11-20(19)26(15)16(2)23-30-13-18(14-31-23)25-24(29)32-12-17-8-4-3-5-9-17/h3-11,16,18,23H,12-14H2,1-2H3,(H,25,29)(H,27,28)/t16-,18?,23?/m1/s1.
What are the key properties of 2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid?
2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 155095118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).