3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid

C18H18ClN5O2 — CID 162672334

IUPAC3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIInChI=1S/C18H18ClN5O2/c19-14-9-22-18(23-10-3-2-6-20-7-10)24-16(14)13-8-21-15-11(13)4-1-5-12(15)17(25)26/h1,4-5,8-10,20-21H,2-3,6-7H2,(H,25,26)(H,22,23,24)/t10-/m0/s1
InChIKeyFOKTYDOFGDMPCB-JTQLQIEISA-N
MW371.83 g/mol
LogP3.14
Rot. Bonds4

About 3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid

3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid (PubChem CID 162672334) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid
PubChem CID162672334
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIInChI=1S/C18H18ClN5O2/c19-14-9-22-18(23-10-3-2-6-20-7-10)24-16(14)13-8-21-15-11(13)4-1-5-12(15)17(25)26/h1,4-5,8-10,20-21H,2-3,6-7H2,(H,25,26)(H,22,23,24)/t10-/m0/s1
InChIKeyFOKTYDOFGDMPCB-JTQLQIEISA-N
XLogP3.14
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid (CID 162672334) is 3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid is O=C(O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12.
What is the InChIKey of 3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid?
The InChIKey is FOKTYDOFGDMPCB-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18ClN5O2/c19-14-9-22-18(23-10-3-2-6-20-7-10)24-16(14)13-8-21-15-11(13)4-1-5-12(15)17(25)26/h1,4-5,8-10,20-21H,2-3,6-7H2,(H,25,26)(H,22,23,24)/t10-/m0/s1.
What are the key properties of 3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid?
3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid has a molecular weight of 371.83 g/mol, XLogP of 3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 162672334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).