(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide

C34H31FN2O3 — CID 98444681

IUPAC(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide
SMILESO=C(C[C@H](Cc1ccccc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C34H31FN2O3/c35-27-16-14-25(15-17-27)21-37-22-30(29-10-4-5-11-31(29)37)26(18-24-8-2-1-3-9-24)19-34(38)36-20-28-23-39-32-12-6-7-13-33(32)40-28/h1-17,22,26,28H,18-21,23H2,(H,36,38)/t26-,28+/m0/s1
InChIKeyAMQLEDMVOPHAHY-XTEPFMGCSA-N
MW534.63 g/mol
LogP6.50
Rot. Bonds9

About (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide

(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide (PubChem CID 98444681) has the molecular formula C34H31FN2O3 and a molecular weight of 534.63 g/mol. Its IUPAC name is (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide
PubChem CID98444681
Molecular FormulaC34H31FN2O3
Molecular Weight534.63 g/mol
Exact Mass534.23
IUPAC Name(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide
SMILESO=C(C[C@H](Cc1ccccc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C34H31FN2O3/c35-27-16-14-25(15-17-27)21-37-22-30(29-10-4-5-11-31(29)37)26(18-24-8-2-1-3-9-24)19-34(38)36-20-28-23-39-32-12-6-7-13-33(32)40-28/h1-17,22,26,28H,18-21,23H2,(H,36,38)/t26-,28+/m0/s1
InChIKeyAMQLEDMVOPHAHY-XTEPFMGCSA-N
XLogP6.50
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98444619
3-(1-benzylindol-3-yl)-N-(furan-2-ylmethyl)-4-phenylbutanamide
CID 3986861
N-benzyl-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenylbutanamide
CID 83285109
3-(1-benzylindol-3-yl)-4-phenyl-N-propan-2-ylbutanamide
CID 42777986
3-(1-benzylindol-3-yl)-N-(3-methoxypropyl)-4-phenylbutanamide
CID 42774882
3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide
CID 42777985
3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)propanamide
CID 4578736
2-(1-benzylimidazol-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18131102
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 125077563
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92952967
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2450411

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide?
The IUPAC name of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide (CID 98444681) is (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide.
What is the SMILES notation for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide?
The canonical SMILES for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide is O=C(C[C@H](Cc1ccccc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide?
The InChIKey is AMQLEDMVOPHAHY-XTEPFMGCSA-N. The full InChI is InChI=1S/C34H31FN2O3/c35-27-16-14-25(15-17-27)21-37-22-30(29-10-4-5-11-31(29)37)26(18-24-8-2-1-3-9-24)19-34(38)36-20-28-23-39-32-12-6-7-13-33(32)40-28/h1-17,22,26,28H,18-21,23H2,(H,36,38)/t26-,28+/m0/s1.
What are the key properties of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide?
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide has a molecular weight of 534.63 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 98444681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).