1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea

C27H33N5O — CID 130337882

IUPAC1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea
SMILESCCn1c(C#CCNC(=O)Nc2ccccc2)cc2cc(CNC3CCN(C)CC3)ccc21
InChIInChI=1S/C27H33N5O/c1-3-32-25(10-7-15-28-27(33)30-24-8-5-4-6-9-24)19-22-18-21(11-12-26(22)32)20-29-23-13-16-31(2)17-14-23/h4-6,8-9,11-12,18-19,23,29H,3,13-17,20H2,1-2H3,(H2,28,30,33)
InChIKeyREKBAADLLURZEY-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.02
Rot. Bonds6

About 1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea

1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea (PubChem CID 130337882) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea
PubChem CID130337882
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea
SMILESCCn1c(C#CCNC(=O)Nc2ccccc2)cc2cc(CNC3CCN(C)CC3)ccc21
InChIInChI=1S/C27H33N5O/c1-3-32-25(10-7-15-28-27(33)30-24-8-5-4-6-9-24)19-22-18-21(11-12-26(22)32)20-29-23-13-16-31(2)17-14-23/h4-6,8-9,11-12,18-19,23,29H,3,13-17,20H2,1-2H3,(H2,28,30,33)
InChIKeyREKBAADLLURZEY-UHFFFAOYSA-N
XLogP4.02
TPSA61.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol
CID 130338195
1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 130338222
N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine
CID 155459137
N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]-1-methylpiperidin-4-amine;N-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methyl]-1-methylpiperidin-4-amine;N-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]-1-methylpiperidin-4-amine;N-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine
CID 158619641
N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine
CID 176572719
N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine
CID 177246933
N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline
CID 158331103
1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-phenylurea
CID 50875367
N-benzyl-1-methylpiperidin-4-amine
CID 1114650
1-methyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine
CID 43215927
N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide
CID 130337914
6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine
CID 148852990

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea?
The IUPAC name of 1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea (CID 130337882) is 1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea?
The canonical SMILES for 1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea is CCn1c(C#CCNC(=O)Nc2ccccc2)cc2cc(CNC3CCN(C)CC3)ccc21.
What is the InChIKey of 1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea?
The InChIKey is REKBAADLLURZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-3-32-25(10-7-15-28-27(33)30-24-8-5-4-6-9-24)19-22-18-21(11-12-26(22)32)20-29-23-13-16-31(2)17-14-23/h4-6,8-9,11-12,18-19,23,29H,3,13-17,20H2,1-2H3,(H2,28,30,33).
What are the key properties of 1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea?
1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea has a molecular weight of 443.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea is sourced from PubChem (CID 130337882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).