N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide

C27H34N4O2 — CID 126418059

IUPACN-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide
SMILESCC(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C27H34N4O2/c1-18(32)28-23-7-4-9-25-22(23)10-13-30(25)17-26(33)31-12-5-6-19-14-20-15-21(27(19)31)16-29-11-3-2-8-24(20)29/h4,7,9-10,13-14,20-21,24,27H,2-3,5-6,8,11-12,15-17H2,1H3,(H,28,32)/t20-,21-,24+,27+/m0/s1
InChIKeyIKBQBFFWOBRDLO-DWBNTRNDSA-N
MW446.60 g/mol
LogP4.02
Rot. Bonds3

About N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide

N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide (PubChem CID 126418059) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide
PubChem CID126418059
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide
SMILESCC(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C27H34N4O2/c1-18(32)28-23-7-4-9-25-22(23)10-13-30(25)17-26(33)31-12-5-6-19-14-20-15-21(27(19)31)16-29-11-3-2-8-24(20)29/h4,7,9-10,13-14,20-21,24,27H,2-3,5-6,8,11-12,15-17H2,1H3,(H,28,32)/t20-,21-,24+,27+/m0/s1
InChIKeyIKBQBFFWOBRDLO-DWBNTRNDSA-N
XLogP4.02
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide with MolForge

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Related Compounds

1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone
CID 171152996
2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152679
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 124939342
(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 92968900
[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone
CID 110207022
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 171152685
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 124939065
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856
(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153864
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone
CID 102564474
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 154808921

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide?
The IUPAC name of N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide (CID 126418059) is N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide.
What is the SMILES notation for N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide?
The canonical SMILES for N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide is CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide?
The InChIKey is IKBQBFFWOBRDLO-DWBNTRNDSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18(32)28-23-7-4-9-25-22(23)10-13-30(25)17-26(33)31-12-5-6-19-14-20-15-21(27(19)31)16-29-11-3-2-8-24(20)29/h4,7,9-10,13-14,20-21,24,27H,2-3,5-6,8,11-12,15-17H2,1H3,(H,28,32)/t20-,21-,24+,27+/m0/s1.
What are the key properties of N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide?
N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide has a molecular weight of 446.60 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide is sourced from PubChem (CID 126418059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).