3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide

C38H34F2N4O3 — CID 71204582

IUPAC3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
SMILESCc1cc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1OCC1=CCCC=C1
InChIInChI=1S/C38H34F2N4O3/c1-23-13-33-32(20-35(23)47-22-24-7-3-2-4-8-24)28(21-43-33)18-36(45)44-34(16-25-14-29(39)19-30(40)15-25)37-31(11-6-12-42-37)26-9-5-10-27(17-26)38(41)46/h3,5-15,17,19-21,34,43H,2,4,16,18,22H2,1H3,(H2,41,46)(H,44,45)/t34-/m0/s1
InChIKeyHMCUEOJRWVMFAN-UMSFTDKQSA-N
MW632.71 g/mol
LogP7.21
Rot. Bonds11

About 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide

3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide (PubChem CID 71204582) has the molecular formula C38H34F2N4O3 and a molecular weight of 632.71 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
PubChem CID71204582
Molecular FormulaC38H34F2N4O3
Molecular Weight632.71 g/mol
Exact Mass632.26
IUPAC Name3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
SMILESCc1cc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1OCC1=CCCC=C1
InChIInChI=1S/C38H34F2N4O3/c1-23-13-33-32(20-35(23)47-22-24-7-3-2-4-8-24)28(21-43-33)18-36(45)44-34(16-25-14-29(39)19-30(40)15-25)37-31(11-6-12-42-37)26-9-5-10-27(17-26)38(41)46/h3,5-15,17,19-21,34,43H,2,4,16,18,22H2,1H3,(H2,41,46)(H,44,45)/t34-/m0/s1
InChIKeyHMCUEOJRWVMFAN-UMSFTDKQSA-N
XLogP7.21
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide (CID 71204582) is 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide is Cc1cc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1OCC1=CCCC=C1.
What is the InChIKey of 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
The InChIKey is HMCUEOJRWVMFAN-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H34F2N4O3/c1-23-13-33-32(20-35(23)47-22-24-7-3-2-4-8-24)28(21-43-33)18-36(45)44-34(16-25-14-29(39)19-30(40)15-25)37-31(11-6-12-42-37)26-9-5-10-27(17-26)38(41)46/h3,5-15,17,19-21,34,43H,2,4,16,18,22H2,1H3,(H2,41,46)(H,44,45)/t34-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide has a molecular weight of 632.71 g/mol, XLogP of 7.21, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[[2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71204582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).