(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine

C25H40ClN3 — CID 58457350

IUPAC(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)CC1)NCC1=CCCC2=C1NCC2
InChIInChI=1S/C25H40ClN3/c1-18(2)24(28-16-22-5-3-4-21-10-13-27-25(21)22)17-29-14-11-20(12-15-29)19-6-8-23(26)9-7-19/h5,8,18-20,24,27-28H,3-4,6-7,9-17H2,1-2H3/t19?,24-/m0/s1
InChIKeyCKYSZZFCWONLGM-WIIYFNMSSA-N
MW418.07 g/mol
LogP5.20
Rot. Bonds7

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine (PubChem CID 58457350) has the molecular formula C25H40ClN3 and a molecular weight of 418.07 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine
PubChem CID58457350
Molecular FormulaC25H40ClN3
Molecular Weight418.07 g/mol
Exact Mass417.29
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)CC1)NCC1=CCCC2=C1NCC2
InChIInChI=1S/C25H40ClN3/c1-18(2)24(28-16-22-5-3-4-21-10-13-27-25(21)22)17-29-14-11-20(12-15-29)19-6-8-23(26)9-7-19/h5,8,18-20,24,27-28H,3-4,6-7,9-17H2,1-2H3/t19?,24-/m0/s1
InChIKeyCKYSZZFCWONLGM-WIIYFNMSSA-N
XLogP5.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.07
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine (CID 58457350) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine is CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)CC1)NCC1=CCCC2=C1NCC2.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine?
The InChIKey is CKYSZZFCWONLGM-WIIYFNMSSA-N. The full InChI is InChI=1S/C25H40ClN3/c1-18(2)24(28-16-22-5-3-4-21-10-13-27-25(21)22)17-29-14-11-20(12-15-29)19-6-8-23(26)9-7-19/h5,8,18-20,24,27-28H,3-4,6-7,9-17H2,1-2H3/t19?,24-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine?
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine has a molecular weight of 418.07 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-N-(2,3,4,5-tetrahydro-1H-indol-7-ylmethyl)butan-2-amine is sourced from PubChem (CID 58457350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).