2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide

C33H30Cl2FN5O2 — CID 67666678

IUPAC2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)(C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1c[nH]c2ccc(F)cc12)N1CC=CCC1
InChIInChI=1S/C33H30Cl2FN5O2/c1-21(42)39-33(40-13-5-2-6-14-40,17-23-18-37-29-8-4-3-7-25(23)29)32(43)41(20-22-9-11-27(34)28(35)15-22)31-19-38-30-12-10-24(36)16-26(30)31/h2-5,7-12,15-16,18-19,37-38H,6,13-14,17,20H2,1H3,(H,39,42)
InChIKeyWARXSIYZKHAGCF-UHFFFAOYSA-N
MW618.54 g/mol
LogP6.97
Rot. Bonds8

About 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide

2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide (PubChem CID 67666678) has the molecular formula C33H30Cl2FN5O2 and a molecular weight of 618.54 g/mol. Its IUPAC name is 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide
PubChem CID67666678
Molecular FormulaC33H30Cl2FN5O2
Molecular Weight618.54 g/mol
Exact Mass617.18
IUPAC Name2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)(C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1c[nH]c2ccc(F)cc12)N1CC=CCC1
InChIInChI=1S/C33H30Cl2FN5O2/c1-21(42)39-33(40-13-5-2-6-14-40,17-23-18-37-29-8-4-3-7-25(23)29)32(43)41(20-22-9-11-27(34)28(35)15-22)31-19-38-30-12-10-24(36)16-26(30)31/h2-5,7-12,15-16,18-19,37-38H,6,13-14,17,20H2,1H3,(H,39,42)
InChIKeyWARXSIYZKHAGCF-UHFFFAOYSA-N
XLogP6.97
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.54
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide (CID 67666678) is 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide is CC(=O)NC(Cc1c[nH]c2ccccc12)(C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1c[nH]c2ccc(F)cc12)N1CC=CCC1.
What is the InChIKey of 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is WARXSIYZKHAGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2FN5O2/c1-21(42)39-33(40-13-5-2-6-14-40,17-23-18-37-29-8-4-3-7-25(23)29)32(43)41(20-22-9-11-27(34)28(35)15-22)31-19-38-30-12-10-24(36)16-26(30)31/h2-5,7-12,15-16,18-19,37-38H,6,13-14,17,20H2,1H3,(H,39,42).
What are the key properties of 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide?
2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 618.54 g/mol, XLogP of 6.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-N-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 67666678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).