(6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone

C30H36N4O2 — CID 123582249

IUPAC(6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone
SMILESO=C(c1cc2ccc(O)cc2[nH]1)N1CCCCCC1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C30H36N4O2/c35-24-10-9-22-18-29(32-28(22)19-24)30(36)34-14-5-1-2-6-23(34)13-17-33-15-11-21(12-16-33)26-20-31-27-8-4-3-7-25(26)27/h3-4,7-10,18-21,23,31-32,35H,1-2,5-6,11-17H2
InChIKeyXQHKRKXVCHWDKI-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.01
Rot. Bonds5

About (6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone

(6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone (PubChem CID 123582249) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone
PubChem CID123582249
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name(6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone
SMILESO=C(c1cc2ccc(O)cc2[nH]1)N1CCCCCC1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C30H36N4O2/c35-24-10-9-22-18-29(32-28(22)19-24)30(36)34-14-5-1-2-6-23(34)13-17-33-15-11-21(12-16-33)26-20-31-27-8-4-3-7-25(26)27/h3-4,7-10,18-21,23,31-32,35H,1-2,5-6,11-17H2
InChIKeyXQHKRKXVCHWDKI-UHFFFAOYSA-N
XLogP6.01
TPSA75.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone?
The IUPAC name of (6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone (CID 123582249) is (6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone.
What is the SMILES notation for (6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone?
The canonical SMILES for (6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone is O=C(c1cc2ccc(O)cc2[nH]1)N1CCCCCC1CCN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone?
The InChIKey is XQHKRKXVCHWDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c35-24-10-9-22-18-29(32-28(22)19-24)30(36)34-14-5-1-2-6-23(34)13-17-33-15-11-21(12-16-33)26-20-31-27-8-4-3-7-25(26)27/h3-4,7-10,18-21,23,31-32,35H,1-2,5-6,11-17H2.
What are the key properties of (6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone?
(6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone has a molecular weight of 484.64 g/mol, XLogP of 6.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1H-indol-2-yl)-[2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]azepan-1-yl]methanone is sourced from PubChem (CID 123582249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).