8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

C28H31ClN4O5 — CID 146042129

IUPAC8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCCC(C(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1)n1cc(C(C)=O)c2ccccc21
InChIInChI=1S/C28H31ClN4O5/c1-3-23(33-16-22(18(2)34)20-7-4-5-8-24(20)33)28(37)32-13-6-11-31-27(36)21-15-19(29)9-10-25(21)38-14-12-30-26(35)17-32/h4-5,7-10,15-16,23H,3,6,11-14,17H2,1-2H3,(H,30,35)(H,31,36)
InChIKeySGQQHZYVJFIBOG-UHFFFAOYSA-N
MW539.03 g/mol
LogP3.61
Rot. Bonds4

About 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (PubChem CID 146042129) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.

Molecular Properties

Compound Name8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
PubChem CID146042129
Molecular FormulaC28H31ClN4O5
Molecular Weight539.03 g/mol
Exact Mass538.20
IUPAC Name8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCCC(C(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1)n1cc(C(C)=O)c2ccccc21
InChIInChI=1S/C28H31ClN4O5/c1-3-23(33-16-22(18(2)34)20-7-4-5-8-24(20)33)28(37)32-13-6-11-31-27(36)21-15-19(29)9-10-25(21)38-14-12-30-26(35)17-32/h4-5,7-10,15-16,23H,3,6,11-14,17H2,1-2H3,(H,30,35)(H,31,36)
InChIKeySGQQHZYVJFIBOG-UHFFFAOYSA-N
XLogP3.61
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione with MolForge

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Related Compounds

16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid
CID 155940087
16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154566195
16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154570543
(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069494
(4R)-17-chloro-8-(1H-indazole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064478
5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 133070091
(4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067692
(4S)-17-chloro-8-(3-phenylpropanoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065929
(4S)-17-chloro-8-(2-methoxybenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069368
15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069203
(4S)-17-chloro-8-(2-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066404
(4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067493

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The IUPAC name of 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (CID 146042129) is 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.
What is the SMILES notation for 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The canonical SMILES for 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is CCC(C(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1)n1cc(C(C)=O)c2ccccc21.
What is the InChIKey of 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The InChIKey is SGQQHZYVJFIBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c1-3-23(33-16-22(18(2)34)20-7-4-5-8-24(20)33)28(37)32-13-6-11-31-27(36)21-15-19(29)9-10-25(21)38-14-12-30-26(35)17-32/h4-5,7-10,15-16,23H,3,6,11-14,17H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione has a molecular weight of 539.03 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is sourced from PubChem (CID 146042129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).