7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate

C37H40Cl2FN5O6 — CID 157332027

IUPAC7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate
SMILESCc1cc(C(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)c2ccc(Cl)cc2n1.Cc1cc(C(=O)O)c2ccc(Cl)cc2n1.O.O.O
InChIInChI=1S/C26H26ClFN4O.C11H8ClNO2.3H2O/c1-16-12-22(20-4-2-18(27)13-25(20)31-16)26(33)29-8-11-32-9-6-17(7-10-32)23-15-30-24-14-19(28)3-5-21(23)24;1-6-4-9(11(14)15)8-3-2-7(12)5-10(8)13-6;;;/h2-5,12-15,17,30H,6-11H2,1H3,(H,29,33);2-5H,1H3,(H,14,15);3*1H2
InChIKeyKDVDXMLZKXZFHI-UHFFFAOYSA-N
MW740.66 g/mol
LogP5.85
Rot. Bonds6

About 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate

7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate (PubChem CID 157332027) has the molecular formula C37H40Cl2FN5O6 and a molecular weight of 740.66 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate.

Molecular Properties

Compound Name7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate
PubChem CID157332027
Molecular FormulaC37H40Cl2FN5O6
Molecular Weight740.66 g/mol
Exact Mass739.23
IUPAC Name7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate
SMILESCc1cc(C(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)c2ccc(Cl)cc2n1.Cc1cc(C(=O)O)c2ccc(Cl)cc2n1.O.O.O
InChIInChI=1S/C26H26ClFN4O.C11H8ClNO2.3H2O/c1-16-12-22(20-4-2-18(27)13-25(20)31-16)26(33)29-8-11-32-9-6-17(7-10-32)23-15-30-24-14-19(28)3-5-21(23)24;1-6-4-9(11(14)15)8-3-2-7(12)5-10(8)13-6;;;/h2-5,12-15,17,30H,6-11H2,1H3,(H,29,33);2-5H,1H3,(H,14,15);3*1H2
InChIKeyKDVDXMLZKXZFHI-UHFFFAOYSA-N
XLogP5.85
TPSA205.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.66
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate with MolForge

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Related Compounds

US10023557, Example 314
CID 124182080
US10023557, Example 222
CID 124182922
US10023557, Example 221
CID 124183146
US10023557, Example 315
CID 124183344
7-chloro-N-[3-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-2-methylquinoline-4-carboxamide
CID 22909374
7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide
CID 22909401
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide
CID 154505227
2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluoro-3-pyridinyl]benzoic acid
CID 156155908
3-chloro-5-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-4-fluorophenyl]pyridine-2-carboxylic acid
CID 156165288
CID 160338613
CID 160338613
4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771426
4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771500

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate?
The IUPAC name of 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate (CID 157332027) is 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate.
What is the SMILES notation for 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate?
The canonical SMILES for 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate is Cc1cc(C(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)c2ccc(Cl)cc2n1.Cc1cc(C(=O)O)c2ccc(Cl)cc2n1.O.O.O.
What is the InChIKey of 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate?
The InChIKey is KDVDXMLZKXZFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O.C11H8ClNO2.3H2O/c1-16-12-22(20-4-2-18(27)13-25(20)31-16)26(33)29-8-11-32-9-6-17(7-10-32)23-15-30-24-14-19(28)3-5-21(23)24;1-6-4-9(11(14)15)8-3-2-7(12)5-10(8)13-6;;;/h2-5,12-15,17,30H,6-11H2,1H3,(H,29,33);2-5H,1H3,(H,14,15);3*1H2.
What are the key properties of 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate?
7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate has a molecular weight of 740.66 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methylquinoline-4-carboxamide;7-chloro-2-methylquinoline-4-carboxylic acid;trihydrate is sourced from PubChem (CID 157332027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).