benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate

C36H42F2N4O4 — CID 134199634

IUPACbenzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCOc1cc(NCCN(CCCF)C(=O)OCc2ccccc2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIInChI=1S/C36H42F2N4O4/c1-25-19-30-28-11-6-7-12-31(28)40-33(30)34(42(25)22-36(38)23-45-24-36)29-14-13-27(20-32(29)44-2)39-16-18-41(17-8-15-37)35(43)46-21-26-9-4-3-5-10-26/h3-7,9-14,20,25,34,39-40H,8,15-19,21-24H2,1-2H3/t25-,34-/m1/s1
InChIKeyPGEJHSDLRSMGLV-QCBOHVIISA-N
MW632.75 g/mol
LogP6.66
Rot. Bonds13

About benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate

benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 134199634) has the molecular formula C36H42F2N4O4 and a molecular weight of 632.75 g/mol. Its IUPAC name is benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate
PubChem CID134199634
Molecular FormulaC36H42F2N4O4
Molecular Weight632.75 g/mol
Exact Mass632.32
IUPAC Namebenzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCOc1cc(NCCN(CCCF)C(=O)OCc2ccccc2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIInChI=1S/C36H42F2N4O4/c1-25-19-30-28-11-6-7-12-31(28)40-33(30)34(42(25)22-36(38)23-45-24-36)29-14-13-27(20-32(29)44-2)39-16-18-41(17-8-15-37)35(43)46-21-26-9-4-3-5-10-26/h3-7,9-14,20,25,34,39-40H,8,15-19,21-24H2,1-2H3/t25-,34-/m1/s1
InChIKeyPGEJHSDLRSMGLV-QCBOHVIISA-N
XLogP6.66
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate (CID 134199634) is benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate is COc1cc(NCCN(CCCF)C(=O)OCc2ccccc2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1.
What is the InChIKey of benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is PGEJHSDLRSMGLV-QCBOHVIISA-N. The full InChI is InChI=1S/C36H42F2N4O4/c1-25-19-30-28-11-6-7-12-31(28)40-33(30)34(42(25)22-36(38)23-45-24-36)29-14-13-27(20-32(29)44-2)39-16-18-41(17-8-15-37)35(43)46-21-26-9-4-3-5-10-26/h3-7,9-14,20,25,34,39-40H,8,15-19,21-24H2,1-2H3/t25-,34-/m1/s1.
What are the key properties of benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate?
benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 632.75 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 134199634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).