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

C33H30Cl2FN5O2 — CID 67666680

IUPAC2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(C(=O)NCc1ccc(Cl)c(Cl)c1)(C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(F)cc12)N1CC=CCC1
InChIInChI=1S/C33H30Cl2FN5O2/c1-20(42)40-33(41-13-5-2-6-14-41,32(43)39-17-21-9-11-27(34)28(35)15-21)31(25-18-37-29-8-4-3-7-23(25)29)26-19-38-30-12-10-22(36)16-24(26)30/h2-5,7-12,15-16,18-19,31,37-38H,6,13-14,17H2,1H3,(H,39,43)(H,40,42)
InChIKeyHCBMFVURLSDSPK-UHFFFAOYSA-N
MW618.54 g/mol
LogP6.64
Rot. Bonds8

About 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(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)-3-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide (PubChem CID 67666680) 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)-3-(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)-3-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide
PubChem CID67666680
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)-3-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(C(=O)NCc1ccc(Cl)c(Cl)c1)(C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(F)cc12)N1CC=CCC1
InChIInChI=1S/C33H30Cl2FN5O2/c1-20(42)40-33(41-13-5-2-6-14-41,32(43)39-17-21-9-11-27(34)28(35)15-21)31(25-18-37-29-8-4-3-7-23(25)29)26-19-38-30-12-10-22(36)16-24(26)30/h2-5,7-12,15-16,18-19,31,37-38H,6,13-14,17H2,1H3,(H,39,43)(H,40,42)
InChIKeyHCBMFVURLSDSPK-UHFFFAOYSA-N
XLogP6.64
TPSA93.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.54
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)-[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]methanone
CID 168298410
6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
CID 134821714
5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
CID 134821715
2-[3-(4-Chloro-phenyl)-ureido]-3-(1H-indol-3-yl)-2-methyl-N-phenethyl-propionamide
CID 10457639
(2S,5S,8R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 10508281
(2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 11205157
(2S,5S,8R,12R)-12-amino-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 11228042
(2S,5S,8R,12S)-12-amino-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 11285709
N-[1-{(R)-[(R)-1-Acetylamino-2-(1H-indol-3-yl)-ethyl]-methyl-carbamoyl}-2-(1H-indol-3-yl)-ethyl]-2-methyl-2-methylamino-propionamide
CID 10186158
N-{(R)-1-[(R)-1-Acetylamino-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-1H-indol-3-yl-ethyl}-2-methyl-2-methylamino-propionamide
CID 10207327
2-Amino-N-[1-[(R)-(S)-1-(3-ethyl-ureido)-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-(1H-indol-3-yl)-ethyl]-2-methyl-propionamide
CID 11016748
(10S,15R)-13-butyl-10-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 11069554

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(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)-3-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide (CID 67666680) is 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(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)-3-(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)-3-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide is CC(=O)NC(C(=O)NCc1ccc(Cl)c(Cl)c1)(C(c1c[nH]c2ccccc12)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)-3-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is HCBMFVURLSDSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2FN5O2/c1-20(42)40-33(41-13-5-2-6-14-41,32(43)39-17-21-9-11-27(34)28(35)15-21)31(25-18-37-29-8-4-3-7-23(25)29)26-19-38-30-12-10-22(36)16-24(26)30/h2-5,7-12,15-16,18-19,31,37-38H,6,13-14,17H2,1H3,(H,39,43)(H,40,42).
What are the key properties of 2-acetamido-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(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)-3-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 618.54 g/mol, XLogP of 6.64, 8 rotatable bonds, 4 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)-3-(5-fluoro-1H-indol-3-yl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 67666680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).