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ICXOXPGCTJAIDG-MUUNZHRXSA-N

C39H47F2N3O — CID 139498468

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C)c3c2CCC3)cccc1-c1cccc2c1ccn2CCCN1CCC(F)(F)C1
InChIInChI=1S/C39H47F2N3O/c1-28-9-3-4-21-44(28)25-30-16-17-38(36-14-6-12-33(30)36)45-26-31-10-5-11-32(29(31)2)34-13-7-15-37-35(34)18-23-43(37)22-8-20-42-24-19-39(40,41)27-42/h5,7,10-11,13,15-18,23,28H,3-4,6,8-9,12,14,19-22,24-27H2,1-2H3/t28-/m1/s1
InChIKeyICXOXPGCTJAIDG-MUUNZHRXSA-N
MW611.82 g/mol
LogP8.79
Rot. Bonds10

About ICXOXPGCTJAIDG-MUUNZHRXSA-N

ICXOXPGCTJAIDG-MUUNZHRXSA-N (PubChem CID 139498468) has the molecular formula C39H47F2N3O and a molecular weight of 611.82 g/mol. Its IUPAC name is 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole.

Molecular Properties

Compound NameICXOXPGCTJAIDG-MUUNZHRXSA-N
PubChem CID139498468
Molecular FormulaC39H47F2N3O
Molecular Weight611.82 g/mol
Exact Mass611.37
IUPAC Name1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C)c3c2CCC3)cccc1-c1cccc2c1ccn2CCCN1CCC(F)(F)C1
InChIInChI=1S/C39H47F2N3O/c1-28-9-3-4-21-44(28)25-30-16-17-38(36-14-6-12-33(30)36)45-26-31-10-5-11-32(29(31)2)34-13-7-15-37-35(34)18-23-43(37)22-8-20-42-24-19-39(40,41)27-42/h5,7,10-11,13,15-18,23,28H,3-4,6,8-9,12,14,19-22,24-27H2,1-2H3/t28-/m1/s1
InChIKeyICXOXPGCTJAIDG-MUUNZHRXSA-N
XLogP8.79
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ICXOXPGCTJAIDG-MUUNZHRXSA-N?
The IUPAC name of ICXOXPGCTJAIDG-MUUNZHRXSA-N (CID 139498468) is 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole.
What is the SMILES notation for ICXOXPGCTJAIDG-MUUNZHRXSA-N?
The canonical SMILES for ICXOXPGCTJAIDG-MUUNZHRXSA-N is Cc1c(COc2ccc(CN3CCCC[C@H]3C)c3c2CCC3)cccc1-c1cccc2c1ccn2CCCN1CCC(F)(F)C1.
What is the InChIKey of ICXOXPGCTJAIDG-MUUNZHRXSA-N?
The InChIKey is ICXOXPGCTJAIDG-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H47F2N3O/c1-28-9-3-4-21-44(28)25-30-16-17-38(36-14-6-12-33(30)36)45-26-31-10-5-11-32(29(31)2)34-13-7-15-37-35(34)18-23-43(37)22-8-20-42-24-19-39(40,41)27-42/h5,7,10-11,13,15-18,23,28H,3-4,6,8-9,12,14,19-22,24-27H2,1-2H3/t28-/m1/s1.
What are the key properties of ICXOXPGCTJAIDG-MUUNZHRXSA-N?
ICXOXPGCTJAIDG-MUUNZHRXSA-N has a molecular weight of 611.82 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ICXOXPGCTJAIDG-MUUNZHRXSA-N is sourced from PubChem (CID 139498468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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