1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol

C37H48N4O4 — CID 163088427

IUPAC1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol
SMILESNc1cc(C(CCOc2cc(CCC(O)CC(O)C3CCCC4CCc5[nH]ccc5C4C3)ccc2O)Cc2ccc[nH]2)ccn1
InChIInChI=1S/C37H48N4O4/c38-37-22-26(12-16-41-37)27(20-29-5-2-15-39-29)14-18-45-36-19-24(7-11-34(36)43)6-9-30(42)23-35(44)28-4-1-3-25-8-10-33-31(13-17-40-33)32(25)21-28/h2,5,7,11-13,15-17,19,22,25,27-28,30,32,35,39-40,42-44H,1,3-4,6,8-10,14,18,20-21,23H2,(H2,38,41)
InChIKeyIWYFKWHJEIEAMN-UHFFFAOYSA-N
MW612.82 g/mol
LogP6.40
Rot. Bonds13

About 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol

1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol (PubChem CID 163088427) has the molecular formula C37H48N4O4 and a molecular weight of 612.82 g/mol. Its IUPAC name is 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol.

Molecular Properties

Compound Name1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol
PubChem CID163088427
Molecular FormulaC37H48N4O4
Molecular Weight612.82 g/mol
Exact Mass612.37
IUPAC Name1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol
SMILESNc1cc(C(CCOc2cc(CCC(O)CC(O)C3CCCC4CCc5[nH]ccc5C4C3)ccc2O)Cc2ccc[nH]2)ccn1
InChIInChI=1S/C37H48N4O4/c38-37-22-26(12-16-41-37)27(20-29-5-2-15-39-29)14-18-45-36-19-24(7-11-34(36)43)6-9-30(42)23-35(44)28-4-1-3-25-8-10-33-31(13-17-40-33)32(25)21-28/h2,5,7,11-13,15-17,19,22,25,27-28,30,32,35,39-40,42-44H,1,3-4,6,8-10,14,18,20-21,23H2,(H2,38,41)
InChIKeyIWYFKWHJEIEAMN-UHFFFAOYSA-N
XLogP6.40
TPSA140.41 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 56.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol?
The IUPAC name of 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol (CID 163088427) is 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol.
What is the SMILES notation for 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol?
The canonical SMILES for 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol is Nc1cc(C(CCOc2cc(CCC(O)CC(O)C3CCCC4CCc5[nH]ccc5C4C3)ccc2O)Cc2ccc[nH]2)ccn1.
What is the InChIKey of 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol?
The InChIKey is IWYFKWHJEIEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O4/c38-37-22-26(12-16-41-37)27(20-29-5-2-15-39-29)14-18-45-36-19-24(7-11-34(36)43)6-9-30(42)23-35(44)28-4-1-3-25-8-10-33-31(13-17-40-33)32(25)21-28/h2,5,7,11-13,15-17,19,22,25,27-28,30,32,35,39-40,42-44H,1,3-4,6,8-10,14,18,20-21,23H2,(H2,38,41).
What are the key properties of 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol?
1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol has a molecular weight of 612.82 g/mol, XLogP of 6.40, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol is sourced from PubChem (CID 163088427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).