ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate

C28H26F2N2O3 — CID 66673325

IUPACethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cccnc2OC)c2cc([C@@H]3C[C@@H]3C)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C28H26F2N2O3/c1-4-35-28(33)26-25(20-6-5-11-31-27(20)34-3)22-13-17(21-12-16(21)2)8-10-24(22)32(26)15-18-7-9-19(29)14-23(18)30/h5-11,13-14,16,21H,4,12,15H2,1-3H3/t16-,21+/m0/s1
InChIKeySQRCSUCHSUKSJP-HRAATJIYSA-N
MW476.52 g/mol
LogP6.34
Rot. Bonds7

About ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate

ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate (PubChem CID 66673325) has the molecular formula C28H26F2N2O3 and a molecular weight of 476.52 g/mol. Its IUPAC name is ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate
PubChem CID66673325
Molecular FormulaC28H26F2N2O3
Molecular Weight476.52 g/mol
Exact Mass476.19
IUPAC Nameethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cccnc2OC)c2cc([C@@H]3C[C@@H]3C)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C28H26F2N2O3/c1-4-35-28(33)26-25(20-6-5-11-31-27(20)34-3)22-13-17(21-12-16(21)2)8-10-24(22)32(26)15-18-7-9-19(29)14-23(18)30/h5-11,13-14,16,21H,4,12,15H2,1-3H3/t16-,21+/m0/s1
InChIKeySQRCSUCHSUKSJP-HRAATJIYSA-N
XLogP6.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate (CID 66673325) is ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate is CCOC(=O)c1c(-c2cccnc2OC)c2cc([C@@H]3C[C@@H]3C)ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate?
The InChIKey is SQRCSUCHSUKSJP-HRAATJIYSA-N. The full InChI is InChI=1S/C28H26F2N2O3/c1-4-35-28(33)26-25(20-6-5-11-31-27(20)34-3)22-13-17(21-12-16(21)2)8-10-24(22)32(26)15-18-7-9-19(29)14-23(18)30/h5-11,13-14,16,21H,4,12,15H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate?
ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate has a molecular weight of 476.52 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate is sourced from PubChem (CID 66673325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).