6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C24H32N6O5 — CID 163103698

IUPAC6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC1NC(=O)C(Cc2cc3ccccc3[nH]2)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CNC1=O
InChIInChI=1S/C24H32N6O5/c1-12(2)20-24(35)27-14(4)22(33)29-18(10-16-9-15-7-5-6-8-17(15)28-16)23(34)26-13(3)21(32)25-11-19(31)30-20/h5-9,12-14,18,20,28H,10-11H2,1-4H3,(H,25,32)(H,26,34)(H,27,35)(H,29,33)(H,30,31)
InChIKeyCOCWHNZDSPDAKG-UHFFFAOYSA-N
MW484.56 g/mol
LogP-0.52
Rot. Bonds3

About 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 163103698) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID163103698
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC Name6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC1NC(=O)C(Cc2cc3ccccc3[nH]2)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CNC1=O
InChIInChI=1S/C24H32N6O5/c1-12(2)20-24(35)27-14(4)22(33)29-18(10-16-9-15-7-5-6-8-17(15)28-16)23(34)26-13(3)21(32)25-11-19(31)30-20/h5-9,12-14,18,20,28H,10-11H2,1-4H3,(H,25,32)(H,26,34)(H,27,35)(H,29,33)(H,30,31)
InChIKeyCOCWHNZDSPDAKG-UHFFFAOYSA-N
XLogP-0.52
TPSA161.29 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 5-0.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
3-[(6-bromo-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione
CID 162661575
3-[(6-fluoro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione
CID 162655603
(3R)-3-(1H-indol-2-ylmethyl)piperazine-2,6-dione
CID 177371446
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione
CID 102094662
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2R)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 163082190
(3S,6S,9S)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853752
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
6-butan-2-yl-18-(1H-indol-3-ylmethyl)-9,12-dimethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 85262850
(3S,6S,9S,12S)-3-benzyl-12-(1H-indol-3-ylmethyl)-9-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 102296395
2-[(2R,8R,11S,14R)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10626877

Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 163103698) is 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC1NC(=O)C(Cc2cc3ccccc3[nH]2)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CNC1=O.
What is the InChIKey of 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is COCWHNZDSPDAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5/c1-12(2)20-24(35)27-14(4)22(33)29-18(10-16-9-15-7-5-6-8-17(15)28-16)23(34)26-13(3)21(32)25-11-19(31)30-20/h5-9,12-14,18,20,28H,10-11H2,1-4H3,(H,25,32)(H,26,34)(H,27,35)(H,29,33)(H,30,31).
What are the key properties of 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 484.56 g/mol, XLogP of -0.52, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-2-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 163103698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).