ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

C49H55N9O2 — CID 158016624

IUPACethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
SMILESCC.CC.CC.CC.O=C1NCc2c(-c3c[nH]c4ccccc34)ccc(Nc3ccccn3)c21.O=C1NCc2c(-c3c[nH]c4ccccc34)ncc(Nc3ccccn3)c21
InChIInChI=1S/C21H16N4O.C20H15N5O.4C2H6/c26-21-20-16(12-24-21)13(15-11-23-17-6-2-1-5-14(15)17)8-9-18(20)25-19-7-3-4-10-22-19;26-20-18-14(10-24-20)19(13-9-22-15-6-2-1-5-12(13)15)23-11-16(18)25-17-7-3-4-8-21-17;4*1-2/h1-11,23H,12H2,(H,22,25)(H,24,26);1-9,11,22H,10H2,(H,21,25)(H,24,26);4*1-2H3
InChIKeyFFNXBZQPOLIGBK-UHFFFAOYSA-N
MW802.04 g/mol
LogP11.93
Rot. Bonds6

About ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 158016624) has the molecular formula C49H55N9O2 and a molecular weight of 802.04 g/mol. Its IUPAC name is ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Nameethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
PubChem CID158016624
Molecular FormulaC49H55N9O2
Molecular Weight802.04 g/mol
Exact Mass801.45
IUPAC Nameethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
SMILESCC.CC.CC.CC.O=C1NCc2c(-c3c[nH]c4ccccc34)ccc(Nc3ccccn3)c21.O=C1NCc2c(-c3c[nH]c4ccccc34)ncc(Nc3ccccn3)c21
InChIInChI=1S/C21H16N4O.C20H15N5O.4C2H6/c26-21-20-16(12-24-21)13(15-11-23-17-6-2-1-5-14(15)17)8-9-18(20)25-19-7-3-4-10-22-19;26-20-18-14(10-24-20)19(13-9-22-15-6-2-1-5-12(13)15)23-11-16(18)25-17-7-3-4-8-21-17;4*1-2/h1-11,23H,12H2,(H,22,25)(H,24,26);1-9,11,22H,10H2,(H,21,25)(H,24,26);4*1-2H3
InChIKeyFFNXBZQPOLIGBK-UHFFFAOYSA-N
XLogP11.93
TPSA152.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.04
LogP ≤ 511.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 158016624) is ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is CC.CC.CC.CC.O=C1NCc2c(-c3c[nH]c4ccccc34)ccc(Nc3ccccn3)c21.O=C1NCc2c(-c3c[nH]c4ccccc34)ncc(Nc3ccccn3)c21.
What is the InChIKey of ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The InChIKey is FFNXBZQPOLIGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O.C20H15N5O.4C2H6/c26-21-20-16(12-24-21)13(15-11-23-17-6-2-1-5-14(15)17)8-9-18(20)25-19-7-3-4-10-22-19;26-20-18-14(10-24-20)19(13-9-22-15-6-2-1-5-12(13)15)23-11-16(18)25-17-7-3-4-8-21-17;4*1-2/h1-11,23H,12H2,(H,22,25)(H,24,26);1-9,11,22H,10H2,(H,21,25)(H,24,26);4*1-2H3.
What are the key properties of ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 802.04 g/mol, XLogP of 11.93, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydroisoindol-1-one;4-(1H-indol-3-yl)-7-(pyridin-2-ylamino)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 158016624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).