8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile

C27H36N4O2 — CID 14950457

IUPAC8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile
SMILESCCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIInChI=1S/C27H36N4O2/c1-4-11-30(12-5-6-13-31-25(32)16-27(2,3)17-26(31)33)21-9-7-19-8-10-24-23(22(19)15-21)14-20(18-28)29-24/h8,10,14,21,29H,4-7,9,11-13,15-17H2,1-3H3
InChIKeyKVMRAZYLDHPBOZ-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.56
Rot. Bonds8

About 8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile

8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile (PubChem CID 14950457) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile.

Molecular Properties

Compound Name8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile
PubChem CID14950457
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile
SMILESCCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIInChI=1S/C27H36N4O2/c1-4-11-30(12-5-6-13-31-25(32)16-27(2,3)17-26(31)33)21-9-7-19-8-10-24-23(22(19)15-21)14-20(18-28)29-24/h8,10,14,21,29H,4-7,9,11-13,15-17H2,1-3H3
InChIKeyKVMRAZYLDHPBOZ-UHFFFAOYSA-N
XLogP4.56
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-1-[4-[propyl-[(8S)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl]amino]butyl]piperidine-2,6-dione
CID 10342261
8-[cyclopropylmethyl(propyl)amino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carboxamide
CID 14950451
8-[4-[[(2R)-5-fluoro-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
CID 45265113
8-(dipropylamino)-1-oxido-6,7,8,9-tetrahydro-3H-benzo[g]indol-2-one
CID 88703612
[(7R)-7-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate
CID 10531249
1-[(7R)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]propan-1-one
CID 54473836
N-prop-2-enyl-N-propyl-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine
CID 10378357
N,N-dipropyl-6,7,8,9-tetrahydro-3H-benzo[e]indol-7-amine
CID 13342884
1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one
CID 22640233
4-[propyl-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]butanenitrile
CID 95172612
6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexanoic acid
CID 23224897
7-[cyclopropylmethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 54208164

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile?
The IUPAC name of 8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile (CID 14950457) is 8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile.
What is the SMILES notation for 8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile?
The canonical SMILES for 8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile is CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]c(C#N)cc3c2C1.
What is the InChIKey of 8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile?
The InChIKey is KVMRAZYLDHPBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-4-11-30(12-5-6-13-31-25(32)16-27(2,3)17-26(31)33)21-9-7-19-8-10-24-23(22(19)15-21)14-20(18-28)29-24/h8,10,14,21,29H,4-7,9,11-13,15-17H2,1-3H3.
What are the key properties of 8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile?
8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile has a molecular weight of 448.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile is sourced from PubChem (CID 14950457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).