N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C33H29N5S — CID 137102925

IUPACN-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESC=C(/C=c1/c(-c2cc3c(-c4cccs4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CNCc2ccccc2)c1
InChIInChI=1S/C33H29N5S/c1-3-29-28(15-22(2)25-16-24(20-35-21-25)19-34-18-23-9-5-4-6-10-23)33(38-37-29)31-17-27-26(32-13-8-14-39-32)11-7-12-30(27)36-31/h3-17,20-21,34,36-37H,2,18-19H2,1H3/b28-15+,29-3+
InChIKeyFNMYQMRUIPXPQD-LFODSEGGSA-N
MW527.70 g/mol
LogP6.27
Rot. Bonds8

About N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 137102925) has the molecular formula C33H29N5S and a molecular weight of 527.70 g/mol. Its IUPAC name is N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID137102925
Molecular FormulaC33H29N5S
Molecular Weight527.70 g/mol
Exact Mass527.21
IUPAC NameN-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESC=C(/C=c1/c(-c2cc3c(-c4cccs4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CNCc2ccccc2)c1
InChIInChI=1S/C33H29N5S/c1-3-29-28(15-22(2)25-16-24(20-35-21-25)19-34-18-23-9-5-4-6-10-23)33(38-37-29)31-17-27-26(32-13-8-14-39-32)11-7-12-30(27)36-31/h3-17,20-21,34,36-37H,2,18-19H2,1H3/b28-15+,29-3+
InChIKeyFNMYQMRUIPXPQD-LFODSEGGSA-N
XLogP6.27
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole
CID 145254994
N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145247540
2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-indole
CID 145254677
5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
CID 145032854
2-[(4E,5E)-5-ethylidene-4-[2-(5-ethyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145247705
N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 137103204
N-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137116530
1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
CID 137114415
2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine
CID 145037449
5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145247736
1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137280602
5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine
CID 145246196

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 137102925) is N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is C=C(/C=c1/c(-c2cc3c(-c4cccs4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CNCc2ccccc2)c1.
What is the InChIKey of N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is FNMYQMRUIPXPQD-LFODSEGGSA-N. The full InChI is InChI=1S/C33H29N5S/c1-3-29-28(15-22(2)25-16-24(20-35-21-25)19-34-18-23-9-5-4-6-10-23)33(38-37-29)31-17-27-26(32-13-8-14-39-32)11-7-12-30(27)36-31/h3-17,20-21,34,36-37H,2,18-19H2,1H3/b28-15+,29-3+.
What are the key properties of N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 527.70 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 137102925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).