3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea

C19H25ClN4O4 — CID 171644500

IUPAC3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea
SMILESCN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)C(O)CO)C1
InChIInChI=1S/C19H25ClN4O4/c1-23(15-3-2-6-24(10-15)18(27)17(26)11-25)19(28)21-9-14-8-12-7-13(20)4-5-16(12)22-14/h4-5,7-8,15,17,22,25-26H,2-3,6,9-11H2,1H3,(H,21,28)/t15-,17?/m1/s1
InChIKeyMCEYAVQYQQKYBZ-LDCVWXEPSA-N
MW408.89 g/mol
LogP1.31
Rot. Bonds5

About 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea

3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea (PubChem CID 171644500) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea
PubChem CID171644500
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea
SMILESCN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)C(O)CO)C1
InChIInChI=1S/C19H25ClN4O4/c1-23(15-3-2-6-24(10-15)18(27)17(26)11-25)19(28)21-9-14-8-12-7-13(20)4-5-16(12)22-14/h4-5,7-8,15,17,22,25-26H,2-3,6,9-11H2,1H3,(H,21,28)/t15-,17?/m1/s1
InChIKeyMCEYAVQYQQKYBZ-LDCVWXEPSA-N
XLogP1.31
TPSA108.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]-1-methylurea
CID 171644210
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
CID 171644198
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea
CID 171644204
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea
CID 171644630
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
CID 171644340
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea
CID 171644600
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
CID 171643945
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea
CID 171644436
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]urea
CID 171644243
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea
CID 171644261
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea
CID 171644480
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-cyclopropyl-1H-indol-2-yl)methyl]-1-methylurea
CID 171644381

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea?
The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea (CID 171644500) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea.
What is the SMILES notation for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea?
The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea is CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)C(O)CO)C1.
What is the InChIKey of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea?
The InChIKey is MCEYAVQYQQKYBZ-LDCVWXEPSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-23(15-3-2-6-24(10-15)18(27)17(26)11-25)19(28)21-9-14-8-12-7-13(20)4-5-16(12)22-14/h4-5,7-8,15,17,22,25-26H,2-3,6,9-11H2,1H3,(H,21,28)/t15-,17?/m1/s1.
What are the key properties of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea?
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea has a molecular weight of 408.89 g/mol, XLogP of 1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea is sourced from PubChem (CID 171644500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).